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Showing metabocard for Aquacobalamin (HMDB0003458)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-12 21:24:55 UTC
Update Date2021-09-14 15:43:49 UTC
HMDB IDHMDB0003458
Secondary Accession Numbers
  • HMDB0006473
  • HMDB03458
  • HMDB06473
Metabolite Identification
Common NameAquacobalamin
DescriptionAquacobalamin is one of the major forms of vitamin B(12) isolated from mammalian cells. Aquacobalamin and the thiolate forms of glutathione are the precursors of glutathionylcobalamin (GSCbl, a precursor to the formation of the two coenzyme forms of vitamin B(12), adenosylcobalamin and methylcobalamin) in mammalian cells. Under biological conditions the formation of GSCbl from aquacobalamin and glutathione is essentially irreversible; upon entering cells, any free (protein-unbound) aquacobalamin could be rapidly and irreversibly converted to GSCbl. (PMID: 15476387 ). Aquacobalamin is reduced to cob(II)alamin by Methionine synthase reductse (MSR) in the presence of NADPH, and this reduction leads to stimulation of the conversion of apomethionine synthase and aquacobalamin to methionine synthase holoenzyme. MSR serves as a special chaperone for human methionine synthase and as an aquacobalamin reductase, rather than acting solely in the reductive activation of methionine synthase. (PMID: 16769880 ).
Structure
Data?1582752278
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003458 (Aquacobalamin)


  Mrv1652305161822362D          

111122  0  0  0  0            999 V2000
    6.5150   -0.2136    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1752    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    1.8353    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7745    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8347   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -0.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5122    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4248   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8236   -1.5970    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1477   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2794   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3900    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    2.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    1.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6283   -1.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313   -2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -3.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7985   -5.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4842   -0.2846    0.0000 Co  0  7  0  0  0  0  0  0  0  0  0  0
   10.9444    0.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1907    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404    2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452    3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    4.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332    5.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3002    5.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247    6.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1484    4.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    4.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2341    3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9117    4.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2998   -1.6597    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.7589   -0.9563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6766   -1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0247   -0.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4330   -1.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3108   -1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2379    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347    2.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1175   -0.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8071   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7307    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4065    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1018    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1212   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4010   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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M  CHG  5   1   1   6   1  26   1  51  -3  72   1
M  END
Download

3D MOL for HMDB0003458 (Aquacobalamin)

HMDB0003458
     RDKit          3D
Aquacobalamin
216227  0  0  0  0  0  0  0  0999 V2000
   10.9711   -2.8341   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928   -2.9785   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504   -1.9084   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118   -2.1115   -0.0562 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.1251   -1.1376    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5984   -1.2635    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -2.2435    2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -3.2191    1.7697 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6394   -4.0125    2.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -5.0624    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -5.1930    2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -5.9466    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -5.5466    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130   -6.5287    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -7.8575    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -8.9602   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737  -10.3904   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969  -10.9612    0.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468  -11.1281   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -7.3474    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -7.2738   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -8.1763    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -9.7380    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912  -10.6366    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464  -11.8409    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363  -10.2679    0.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5   4   1   8   1  45   1  54  -3  75   1
M  END
Download

3D SDF for HMDB0003458 (Aquacobalamin)


  Mrv1652305161822362D          

111122  0  0  0  0            999 V2000
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 23 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 21 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 98100  2  0  0  0  0
 83101  2  0  0  0  0
 76102  1  0  0  0  0
 74103  1  0  0  0  0
103104  2  0  0  0  0
104105  1  0  0  0  0
105106  2  0  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
 72108  1  0  0  0  0
103108  1  0  0  0  0
106109  1  0  0  0  0
105110  1  0  0  0  0
 24111  1  0  0  0  0
M  CHG  5   1   1   6   1  26   1  51  -3  72   1
M  END
> <DATABASE_ID>
HMDB0003458

> <DATABASE_NAME>
hmdb

> <SMILES>
[N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.C10H17N3O6S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2

> <INCHI_KEY>
NZRCMFDUKLMQKD-UHFFFAOYSA-L

> <FORMULA>
C72H105CoN16O20PS

> <MOLECULAR_WEIGHT>
1636.69

> <EXACT_MASS>
1635.647583

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
216

> <JCHEM_AVERAGE_POLARIZABILITY>
160.08987913665933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuide

> <JCHEM_LOGP>
-18.714076113770645

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9455671751581294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2697123269685853

> <JCHEM_PKA_STRONGEST_BASIC>
9.311391409514696

> <JCHEM_POLAR_SURFACE_AREA>
572.9900000000001

> <JCHEM_REFRACTIVITY>
406.9171999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003458 (Aquacobalamin)

HMDB0003458
     RDKit          3D
Aquacobalamin
216227  0  0  0  0  0  0  0  0999 V2000
   10.9711   -2.8341   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928   -2.9785   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504   -1.9084   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3118   -2.1115   -0.0562 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.1251   -1.1376    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5984   -1.2635    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -2.2435    2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -3.2191    1.7697 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6394   -4.0125    2.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -5.0624    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -5.1930    2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929   -5.9466    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -5.5466    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130   -6.5287    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -7.8575    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -8.9602   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737  -10.3904   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969  -10.9612    0.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468  -11.1281   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -7.3474    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -7.2738   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -8.1763    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -9.7380    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912  -10.6366    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464  -11.8409    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363  -10.2679    0.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690  -11.1572   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319  -11.4579   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898  -12.7957   -2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857  -10.4950   -3.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -9.0789   -3.0013 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7664   -9.2752   -2.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -8.3789   -1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -8.0713   -4.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -6.7379   -3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -5.6234   -3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -5.5590   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -4.5408   -2.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -4.3967   -4.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -4.6777   -4.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -6.2118   -5.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -6.5717   -6.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -4.1629   -4.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784   -4.2054   -2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -3.6215   -2.5391 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.5056   -3.1949   -3.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -2.4918   -4.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -2.1453   -5.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2381   -1.4125   -5.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730   -2.5061   -6.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -2.1748   -7.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -3.2022   -6.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -3.5304   -4.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -3.5565   -0.3714 Co  0  0  0  0  0  6  0  0  0  0  0  0
    4.9645   -1.6232   -0.4728 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -2.4368   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -1.6412    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -0.2185    0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    0.7332    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.4081    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    2.1676    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    2.4926   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    4.0197   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    4.6060   -0.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    4.3105   -2.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    3.8981   -3.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    5.0445   -3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -1.9962   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.8586   -1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -2.3436    0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -2.4592    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -2.9409    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -4.0001    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -2.2317    2.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430   -4.7538   -0.8549 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.7376   -4.3066   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7530   -5.3578   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -5.1231    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1196   -4.3027   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413   -4.5444    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1530   -4.2038    2.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2988   -5.0881    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -6.7110   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1631   -7.5361    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736   -7.6797   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7804   -8.1643   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0687   -9.4539   -1.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7372   -7.4005   -2.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -6.1655   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368   -6.3899   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -3.7460    3.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -4.7923    4.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855   -6.2678    4.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191   -7.1459    5.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -7.4355    5.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -7.6705    6.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -2.2722    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868   -1.9370    4.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -1.2382    4.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6297    0.1088    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    1.0169   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    1.5556    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    2.4664    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939    3.6283    1.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    2.1802    2.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054   -0.4565   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170    0.3024   -2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1621   -0.2316   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4045   -0.6851    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642    0.1826    2.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2723   -1.8857    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6693   -3.4501   -3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0844   -1.8442   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9670   -3.1312   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527   -0.5405    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -5.9229    3.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.4857    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -4.2448    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9711   -6.3701    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -8.2957    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -8.7476   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   -8.9115   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819  -10.4228    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330  -11.9164    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -6.8289   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -8.2866   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -6.7099   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -7.8855    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -7.8622    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -9.9894    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168  -10.0478    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -9.3244    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690  -10.7197   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959  -12.0998   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136  -11.6160   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439  -13.0038   -3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576  -13.6256   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022  -12.7437   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
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108214  1  0
110215  1  0
110216  1  0
M  CHG  5   4   1   8   1  45   1  54  -3  75   1
M  END
Download

PDB for HMDB0003458 (Aquacobalamin)

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  N   UNK     0      12.161  -0.399   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0      11.527   0.936   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.693   2.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.481   4.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.087   2.935   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.481   3.426   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0      16.379   2.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.381   0.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.278  -0.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.005  -2.123   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      18.358  -3.025   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      15.671  -2.784   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.859   0.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.123   1.457   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.676   1.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.252  -0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.730   0.195   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      14.152  -1.302   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      15.612   1.733   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.315   0.699   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.756   0.935   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      16.917  -0.282   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      17.544  -1.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.988  -3.173   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.726  -3.943   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      14.604  -2.981   0.000  0.00  0.00           N+1
HETATM   27  C   UNK     0      13.342  -3.751   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.722  -2.749   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.087  -1.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.790  -0.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.061   0.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.808   2.299   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.547   1.481   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.519   2.754   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.408   4.307   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       5.982   2.881   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.465  -1.607   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.616  -2.933   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.341  -3.834   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       4.906  -3.334   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0       6.222  -5.367   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.685  -5.189   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.313  -6.717   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.155  -5.559   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.159  -5.308   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.664  -6.847   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.818  -8.426   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.798  -9.648   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      18.325  -9.768   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      16.424 -11.137   0.000  0.00  0.00           O+0
HETATM   51 Co   UNK     0      19.570  -0.531   0.000  0.00  0.00          Co-3
HETATM   52  S   UNK     0      20.430   0.958   0.000  0.00  0.00           S+0
HETATM   53  C   UNK     0      21.677   2.332   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.756   3.586   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      22.102   5.029   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      21.447   6.437   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.244   7.434   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.830   8.914   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.542   9.762   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.227  11.140   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      18.153  12.193   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      20.616  11.784   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      17.077   9.282   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      22.526   7.479   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      24.382   3.838   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      25.577   2.905   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      25.615   4.839   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      26.570   6.072   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.536   7.614   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      25.706   8.886   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.835   8.385   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      37.893  -3.098   0.000  0.00  0.00           N+1
HETATM   73  C   UNK     0      36.427  -3.289   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      35.793  -1.953   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      34.340  -1.682   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      33.266  -2.697   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      31.969  -1.990   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      32.240  -0.537   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      32.117   1.139   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      32.490   2.665   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      33.706  -0.347   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      30.633  -2.624   0.000  0.00  0.00           O+0
HETATM   83  P   UNK     0      29.417  -1.785   0.000  0.00  0.00           P+0
HETATM   84  O   UNK     0      28.573  -0.499   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      28.081  -2.419   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      26.865  -1.580   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      26.301  -0.236   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      25.530  -2.214   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      24.313  -1.375   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0      22.978  -2.009   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      23.208  -3.560   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      21.761  -1.170   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      20.426  -1.804   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      19.209  -0.965   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      19.247  -2.517   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      19.173   0.513   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      20.079   2.014   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      19.111   3.318   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0      17.985   4.424   0.000  0.00  0.00           N+0
HETATM  100  O   UNK     0      19.901   4.507   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      30.086  -0.562   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      33.240  -4.238   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      36.867  -0.938   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      36.831   0.540   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      38.092   1.310   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      39.390   0.603   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      39.426  -0.875   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      38.165  -1.645   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      40.723   1.369   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      38.191   2.847   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      17.549  -4.687   0.000  0.00  0.00           C+0
CONECT    1    2   29   51                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   20   21                                             
CONECT    8    7    9   13   14                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    8    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    7                                                            
CONECT   21    7   22   96                                                  
CONECT   22   21   23   51                                                  
CONECT   23   22   24   94                                                  
CONECT   24   23   25  111                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28    1   30                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30    2   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   30   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   27   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   25   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   26    1    6   22                                             
CONECT   51   52   72                                   
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   65                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   59                                                            
CONECT   64   56                                                            
CONECT   65   54   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   51   73  108                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75  103                                                  
CONECT   75   74   76   81                                                  
CONECT   76   75   77  102                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   78   75                                                       
CONECT   82   77   83                                                       
CONECT   83   82   84   85  101                                             
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   23   95   96                                             
CONECT   95   94                                                            
CONECT   96   94   21   97                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   83                                                            
CONECT  102   76                                                            
CONECT  103   74  104  108                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106  110                                                  
CONECT  106  105  107  109                                                  
CONECT  107  106  108                                                       
CONECT  108  107   72  103                                                  
CONECT  109  106                                                            
CONECT  110  105                                                            
CONECT  111   24                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  244    0
END
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3D PDB for HMDB0003458 (Aquacobalamin)

COMPND    HMDB0003458
HETATM    1  C1  UNL     1      10.971  -2.834  -2.461  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.993  -2.978  -1.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.350  -1.908  -0.804  1.00  0.00           C  
HETATM    4  N1  UNL     1       8.312  -2.111  -0.056  1.00  0.00           N1+
HETATM    5  C4  UNL     1       8.125  -1.138   0.747  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.598  -1.264   1.991  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.812  -2.244   2.481  1.00  0.00           C  
HETATM    8  N2  UNL     1       6.332  -3.219   1.770  1.00  0.00           N1+
HETATM    9  C7  UNL     1       5.639  -4.013   2.513  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.863  -5.062   2.031  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.502  -5.193   2.558  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.393  -5.947   1.143  1.00  0.00           C  
HETATM   13  N3  UNL     1       6.427  -5.547   0.442  1.00  0.00           N  
HETATM   14  C11 UNL     1       7.413  -6.529   0.321  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.565  -7.857   0.509  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.817  -8.960  -0.585  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.674 -10.390  -0.255  1.00  0.00           C  
HETATM   18  N4  UNL     1       7.397 -10.961   0.729  1.00  0.00           N  
HETATM   19  O1  UNL     1       5.947 -11.128  -0.961  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.078  -7.347   0.780  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.225  -7.274  -0.504  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.252  -8.176   1.860  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.282  -9.738   1.949  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.591 -10.637   0.977  1.00  0.00           C  
HETATM   25  O2  UNL     1       3.946 -11.841   0.987  1.00  0.00           O  
HETATM   26  N5  UNL     1       2.536 -10.268   0.191  1.00  0.00           N  
HETATM   27  C20 UNL     1       1.669 -11.157  -0.555  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.032 -11.458  -2.059  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.390 -12.796  -2.509  1.00  0.00           C  
HETATM   30  O3  UNL     1       1.586 -10.495  -3.068  1.00  0.00           O  
HETATM   31  P1  UNL     1       2.312  -9.079  -3.001  1.00  0.00           P  
HETATM   32  O4  UNL     1       3.766  -9.275  -2.935  1.00  0.00           O  
HETATM   33  O5  UNL     1       1.720  -8.379  -1.708  1.00  0.00           O  
HETATM   34  O6  UNL     1       2.000  -8.071  -4.208  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.566  -6.738  -3.977  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.501  -5.623  -3.931  1.00  0.00           C  
HETATM   37  C25 UNL     1       0.674  -5.559  -2.598  1.00  0.00           C  
HETATM   38  O7  UNL     1      -0.347  -4.541  -2.488  1.00  0.00           O  
HETATM   39  O8  UNL     1       2.225  -4.397  -4.097  1.00  0.00           O  
HETATM   40  C26 UNL     1       3.406  -4.678  -4.868  1.00  0.00           C  
HETATM   41  C27 UNL     1       3.457  -6.212  -5.112  1.00  0.00           C  
HETATM   42  O9  UNL     1       2.908  -6.572  -6.383  1.00  0.00           O  
HETATM   43  N6  UNL     1       4.585  -4.163  -4.203  1.00  0.00           N  
HETATM   44  C28 UNL     1       4.878  -4.205  -2.881  1.00  0.00           C  
HETATM   45  N7  UNL     1       6.056  -3.622  -2.539  1.00  0.00           N1+
HETATM   46  C29 UNL     1       6.506  -3.195  -3.744  1.00  0.00           C  
HETATM   47  C30 UNL     1       7.677  -2.492  -4.061  1.00  0.00           C  
HETATM   48  C31 UNL     1       7.981  -2.145  -5.406  1.00  0.00           C  
HETATM   49  C32 UNL     1       9.238  -1.413  -5.712  1.00  0.00           C  
HETATM   50  C33 UNL     1       7.073  -2.506  -6.447  1.00  0.00           C  
HETATM   51  C34 UNL     1       7.329  -2.175  -7.879  1.00  0.00           C  
HETATM   52  C35 UNL     1       5.888  -3.202  -6.109  1.00  0.00           C  
HETATM   53  C36 UNL     1       5.624  -3.530  -4.766  1.00  0.00           C  
HETATM   54 CO1  UNL     1       6.745  -3.557  -0.371  1.00  0.00          CO3-
HETATM   55  S1  UNL     1       4.965  -1.623  -0.473  1.00  0.00           S  
HETATM   56  C37 UNL     1       3.343  -2.437  -0.490  1.00  0.00           C  
HETATM   57  C38 UNL     1       2.219  -1.641   0.254  1.00  0.00           C  
HETATM   58  N8  UNL     1       2.356  -0.218   0.082  1.00  0.00           N  
HETATM   59  C39 UNL     1       1.667   0.733   0.779  1.00  0.00           C  
HETATM   60  O10 UNL     1       0.887   0.408   1.708  1.00  0.00           O  
HETATM   61  C40 UNL     1       1.828   2.168   0.454  1.00  0.00           C  
HETATM   62  C41 UNL     1       1.619   2.493  -1.053  1.00  0.00           C  
HETATM   63  C42 UNL     1       1.567   4.020  -1.358  1.00  0.00           C  
HETATM   64  N9  UNL     1       0.285   4.606  -0.928  1.00  0.00           N  
HETATM   65  C43 UNL     1       1.749   4.311  -2.797  1.00  0.00           C  
HETATM   66  O11 UNL     1       0.932   3.898  -3.653  1.00  0.00           O  
HETATM   67  O12 UNL     1       2.809   5.045  -3.218  1.00  0.00           O  
HETATM   68  C44 UNL     1       0.854  -1.996  -0.226  1.00  0.00           C  
HETATM   69  O13 UNL     1       0.585  -1.859  -1.446  1.00  0.00           O  
HETATM   70  N10 UNL     1      -0.124  -2.344   0.658  1.00  0.00           N  
HETATM   71  C45 UNL     1      -1.507  -2.459   0.313  1.00  0.00           C  
HETATM   72  C46 UNL     1      -2.312  -2.941   1.445  1.00  0.00           C  
HETATM   73  O14 UNL     1      -2.972  -4.000   1.354  1.00  0.00           O  
HETATM   74  O15 UNL     1      -2.382  -2.232   2.594  1.00  0.00           O  
HETATM   75  N11 UNL     1       8.543  -4.754  -0.855  1.00  0.00           N1+
HETATM   76  C47 UNL     1       9.738  -4.307  -1.003  1.00  0.00           C  
HETATM   77  C48 UNL     1      10.753  -5.358  -0.861  1.00  0.00           C  
HETATM   78  C49 UNL     1      11.841  -5.123   0.262  1.00  0.00           C  
HETATM   79  C50 UNL     1      13.120  -4.303  -0.087  1.00  0.00           C  
HETATM   80  C51 UNL     1      14.241  -4.544   0.851  1.00  0.00           C  
HETATM   81  N12 UNL     1      14.153  -4.204   2.148  1.00  0.00           N  
HETATM   82  O16 UNL     1      15.299  -5.088   0.457  1.00  0.00           O  
HETATM   83  C52 UNL     1       9.922  -6.711  -0.769  1.00  0.00           C  
HETATM   84  C53 UNL     1      10.163  -7.536   0.566  1.00  0.00           C  
HETATM   85  C54 UNL     1      10.374  -7.680  -1.954  1.00  0.00           C  
HETATM   86  C55 UNL     1      11.780  -8.164  -1.954  1.00  0.00           C  
HETATM   87  N13 UNL     1      12.069  -9.454  -1.691  1.00  0.00           N  
HETATM   88  O17 UNL     1      12.737  -7.401  -2.218  1.00  0.00           O  
HETATM   89  C56 UNL     1       8.408  -6.165  -0.884  1.00  0.00           C  
HETATM   90  C57 UNL     1       7.737  -6.390  -2.293  1.00  0.00           C  
HETATM   91  C58 UNL     1       5.831  -3.746   3.939  1.00  0.00           C  
HETATM   92  C59 UNL     1       6.769  -4.792   4.656  1.00  0.00           C  
HETATM   93  C60 UNL     1       6.285  -6.268   4.670  1.00  0.00           C  
HETATM   94  C61 UNL     1       7.019  -7.146   5.607  1.00  0.00           C  
HETATM   95  N14 UNL     1       8.319  -7.436   5.417  1.00  0.00           N  
HETATM   96  O18 UNL     1       6.433  -7.670   6.582  1.00  0.00           O  
HETATM   97  C62 UNL     1       6.367  -2.272   3.877  1.00  0.00           C  
HETATM   98  C63 UNL     1       7.487  -1.937   4.931  1.00  0.00           C  
HETATM   99  C64 UNL     1       5.203  -1.238   4.066  1.00  0.00           C  
HETATM  100  C65 UNL     1       8.630   0.109   0.214  1.00  0.00           C  
HETATM  101  C66 UNL     1       7.456   1.017  -0.320  1.00  0.00           C  
HETATM  102  C67 UNL     1       6.431   1.556   0.722  1.00  0.00           C  
HETATM  103  C68 UNL     1       7.028   2.466   1.721  1.00  0.00           C  
HETATM  104  N15 UNL     1       7.594   3.628   1.345  1.00  0.00           N  
HETATM  105  O19 UNL     1       7.014   2.180   2.940  1.00  0.00           O  
HETATM  106  C69 UNL     1       9.705  -0.457  -0.803  1.00  0.00           C  
HETATM  107  C70 UNL     1       9.617   0.302  -2.179  1.00  0.00           C  
HETATM  108  C71 UNL     1      11.162  -0.232  -0.219  1.00  0.00           C  
HETATM  109  C72 UNL     1      11.405  -0.685   1.176  1.00  0.00           C  
HETATM  110  N16 UNL     1      11.764   0.183   2.140  1.00  0.00           N  
HETATM  111  O20 UNL     1      11.272  -1.886   1.501  1.00  0.00           O  
HETATM  112  H1  UNL     1      10.669  -3.450  -3.312  1.00  0.00           H  
HETATM  113  H2  UNL     1      11.084  -1.844  -2.848  1.00  0.00           H  
HETATM  114  H3  UNL     1      11.967  -3.131  -2.167  1.00  0.00           H  
HETATM  115  H4  UNL     1       7.853  -0.540   2.620  1.00  0.00           H  
HETATM  116  H5  UNL     1       3.449  -5.923   3.365  1.00  0.00           H  
HETATM  117  H6  UNL     1       2.814  -5.486   1.765  1.00  0.00           H  
HETATM  118  H7  UNL     1       3.122  -4.245   2.948  1.00  0.00           H  
HETATM  119  H8  UNL     1       7.971  -6.370   1.249  1.00  0.00           H  
HETATM  120  H9  UNL     1       6.923  -8.296   1.448  1.00  0.00           H  
HETATM  121  H10 UNL     1       6.242  -8.748  -1.484  1.00  0.00           H  
HETATM  122  H11 UNL     1       7.858  -8.912  -0.862  1.00  0.00           H  
HETATM  123  H12 UNL     1       7.982 -10.423   1.287  1.00  0.00           H  
HETATM  124  H13 UNL     1       7.333 -11.916   0.882  1.00  0.00           H  
HETATM  125  H14 UNL     1       4.764  -6.829  -1.334  1.00  0.00           H  
HETATM  126  H15 UNL     1       3.979  -8.287  -0.769  1.00  0.00           H  
HETATM  127  H16 UNL     1       3.303  -6.710  -0.348  1.00  0.00           H  
HETATM  128  H17 UNL     1       3.198  -7.886   1.825  1.00  0.00           H  
HETATM  129  H18 UNL     1       4.617  -7.862   2.836  1.00  0.00           H  
HETATM  130  H19 UNL     1       3.804  -9.989   2.903  1.00  0.00           H  
HETATM  131  H20 UNL     1       5.317 -10.048   2.071  1.00  0.00           H  
HETATM  132  H21 UNL     1       2.309  -9.324   0.183  1.00  0.00           H  
HETATM  133  H22 UNL     1       0.669 -10.720  -0.522  1.00  0.00           H  
HETATM  134  H23 UNL     1       1.596 -12.100  -0.004  1.00  0.00           H  
HETATM  135  H24 UNL     1       3.114 -11.616  -2.128  1.00  0.00           H  
HETATM  136  H25 UNL     1       1.644 -13.004  -3.550  1.00  0.00           H  
HETATM  137  H26 UNL     1       1.758 -13.626  -1.901  1.00  0.00           H  
HETATM  138  H27 UNL     1       0.302 -12.744  -2.416  1.00  0.00           H  
HETATM  139  H28 UNL     1       0.750  -8.348  -1.859  1.00  0.00           H  
HETATM  140  H29 UNL     1       3.170  -6.641  -3.065  1.00  0.00           H  
HETATM  141  H30 UNL     1       0.794  -5.742  -4.759  1.00  0.00           H  
HETATM  142  H31 UNL     1       1.361  -5.435  -1.756  1.00  0.00           H  
HETATM  143  H32 UNL     1       0.142  -6.502  -2.471  1.00  0.00           H  
HETATM  144  H33 UNL     1      -0.773  -4.730  -1.626  1.00  0.00           H  
HETATM  145  H34 UNL     1       3.265  -4.172  -5.824  1.00  0.00           H  
HETATM  146  H35 UNL     1       4.475  -6.609  -5.043  1.00  0.00           H  
HETATM  147  H36 UNL     1       3.467  -6.120  -7.049  1.00  0.00           H  
HETATM  148  H37 UNL     1       4.263  -4.630  -2.187  1.00  0.00           H  
HETATM  149  H38 UNL     1       8.297  -2.232  -3.307  1.00  0.00           H  
HETATM  150  H39 UNL     1       9.843  -1.977  -6.422  1.00  0.00           H  
HETATM  151  H40 UNL     1       9.846  -1.248  -4.827  1.00  0.00           H  
HETATM  152  H41 UNL     1       9.004  -0.437  -6.139  1.00  0.00           H  
HETATM  153  H42 UNL     1       8.261  -2.634  -8.210  1.00  0.00           H  
HETATM  154  H43 UNL     1       6.537  -2.529  -8.542  1.00  0.00           H  
HETATM  155  H44 UNL     1       7.403  -1.094  -8.004  1.00  0.00           H  
HETATM  156  H45 UNL     1       5.224  -3.467  -6.836  1.00  0.00           H  
HETATM  157  H46 UNL     1       3.439  -3.433  -0.058  1.00  0.00           H  
HETATM  158  H47 UNL     1       3.076  -2.546  -1.543  1.00  0.00           H  
HETATM  159  H48 UNL     1       2.310  -1.867   1.322  1.00  0.00           H  
HETATM  160  H49 UNL     1       2.962   0.090  -0.612  1.00  0.00           H  
HETATM  161  H50 UNL     1       2.830   2.476   0.760  1.00  0.00           H  
HETATM  162  H51 UNL     1       1.117   2.747   1.047  1.00  0.00           H  
HETATM  163  H52 UNL     1       2.446   2.043  -1.611  1.00  0.00           H  
HETATM  164  H53 UNL     1       0.693   2.030  -1.404  1.00  0.00           H  
HETATM  165  H54 UNL     1       2.368   4.518  -0.801  1.00  0.00           H  
HETATM  166  H55 UNL     1       0.333   5.613  -1.110  1.00  0.00           H  
HETATM  167  H56 UNL     1       0.225   4.493   0.085  1.00  0.00           H  
HETATM  168  H57 UNL     1       2.913   5.264  -4.169  1.00  0.00           H  
HETATM  169  H58 UNL     1       0.126  -2.455   1.590  1.00  0.00           H  
HETATM  170  H59 UNL     1      -1.625  -3.140  -0.535  1.00  0.00           H  
HETATM  171  H60 UNL     1      -1.882  -1.472   0.022  1.00  0.00           H  
HETATM  172  H61 UNL     1      -2.942  -2.553   3.333  1.00  0.00           H  
HETATM  173  H62 UNL     1      11.298  -5.367  -1.802  1.00  0.00           H  
HETATM  174  H63 UNL     1      12.250  -6.093   0.533  1.00  0.00           H  
HETATM  175  H64 UNL     1      11.370  -4.704   1.155  1.00  0.00           H  
HETATM  176  H65 UNL     1      13.453  -4.574  -1.093  1.00  0.00           H  
HETATM  177  H66 UNL     1      12.900  -3.236  -0.074  1.00  0.00           H  
HETATM  178  H67 UNL     1      13.348  -3.783   2.489  1.00  0.00           H  
HETATM  179  H68 UNL     1      14.896  -4.383   2.747  1.00  0.00           H  
HETATM  180  H69 UNL     1      10.106  -6.899   1.451  1.00  0.00           H  
HETATM  181  H70 UNL     1       9.438  -8.337   0.683  1.00  0.00           H  
HETATM  182  H71 UNL     1      11.139  -8.019   0.598  1.00  0.00           H  
HETATM  183  H72 UNL     1      10.231  -7.189  -2.919  1.00  0.00           H  
HETATM  184  H73 UNL     1       9.733  -8.560  -1.970  1.00  0.00           H  
HETATM  185  H74 UNL     1      11.351 -10.076  -1.489  1.00  0.00           H  
HETATM  186  H75 UNL     1      12.990  -9.764  -1.698  1.00  0.00           H  
HETATM  187  H76 UNL     1       7.775  -7.421  -2.626  1.00  0.00           H  
HETATM  188  H77 UNL     1       8.229  -5.801  -3.072  1.00  0.00           H  
HETATM  189  H78 UNL     1       6.691  -6.112  -2.277  1.00  0.00           H  
HETATM  190  H79 UNL     1       4.875  -3.760   4.470  1.00  0.00           H  
HETATM  191  H80 UNL     1       7.765  -4.768   4.204  1.00  0.00           H  
HETATM  192  H81 UNL     1       6.864  -4.487   5.702  1.00  0.00           H  
HETATM  193  H82 UNL     1       5.223  -6.291   4.923  1.00  0.00           H  
HETATM  194  H83 UNL     1       6.420  -6.689   3.676  1.00  0.00           H  
HETATM  195  H84 UNL     1       8.797  -7.058   4.661  1.00  0.00           H  
HETATM  196  H85 UNL     1       8.779  -8.029   6.034  1.00  0.00           H  
HETATM  197  H86 UNL     1       8.399  -2.506   4.739  1.00  0.00           H  
HETATM  198  H87 UNL     1       7.138  -2.161   5.940  1.00  0.00           H  
HETATM  199  H88 UNL     1       7.754  -0.879   4.918  1.00  0.00           H  
HETATM  200  H89 UNL     1       4.393  -1.417   3.355  1.00  0.00           H  
HETATM  201  H90 UNL     1       4.792  -1.316   5.075  1.00  0.00           H  
HETATM  202  H91 UNL     1       5.555  -0.214   3.923  1.00  0.00           H  
HETATM  203  H92 UNL     1       9.119   0.689   1.002  1.00  0.00           H  
HETATM  204  H93 UNL     1       6.905   0.474  -1.090  1.00  0.00           H  
HETATM  205  H94 UNL     1       7.874   1.902  -0.801  1.00  0.00           H  
HETATM  206  H95 UNL     1       5.654   2.109   0.189  1.00  0.00           H  
HETATM  207  H96 UNL     1       5.928   0.728   1.223  1.00  0.00           H  
HETATM  208  H97 UNL     1       7.613   3.879   0.407  1.00  0.00           H  
HETATM  209  H98 UNL     1       7.985   4.217   2.009  1.00  0.00           H  
HETATM  210  H99 UNL     1       8.702   0.047  -2.715  1.00  0.00           H  
HETATM  211  HA0 UNL     1       9.636   1.381  -2.022  1.00  0.00           H  
HETATM  212  HA1 UNL     1      10.464   0.132  -2.833  1.00  0.00           H  
HETATM  213  HA2 UNL     1      11.389   0.838  -0.266  1.00  0.00           H  
HETATM  214  HA3 UNL     1      11.904  -0.722  -0.851  1.00  0.00           H  
HETATM  215  HA4 UNL     1      11.867   1.126   1.934  1.00  0.00           H  
HETATM  216  HA5 UNL     1      11.920  -0.134   3.044  1.00  0.00           H  
CONECT    1    2  112  113  114
CONECT    2    3    3   76
CONECT    3    4  106
CONECT    4    5    5   54
CONECT    5    6  100
CONECT    6    7    7  115
CONECT    7    8   97
CONECT    8    9    9   54
CONECT    9   10   91
CONECT   10   11   12   12
CONECT   11  116  117  118
CONECT   12   13   20
CONECT   13   14   54
CONECT   14   15   89  119
CONECT   15   16   20  120
CONECT   16   17  121  122
CONECT   17   18   19   19
CONECT   18  123  124
CONECT   20   21   22
CONECT   21  125  126  127
CONECT   22   23  128  129
CONECT   23   24  130  131
CONECT   24   25   25   26
CONECT   26   27  132
CONECT   27   28  133  134
CONECT   28   29   30  135
CONECT   29  136  137  138
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  139
CONECT   34   35
CONECT   35   36   41  140
CONECT   36   37   39  141
CONECT   37   38  142  143
CONECT   38  144
CONECT   39   40
CONECT   40   41   43  145
CONECT   41   42  146
CONECT   42  147
CONECT   43   44   53
CONECT   44   45   45  148
CONECT   45   46   54
CONECT   46   47   47   53
CONECT   47   48  149
CONECT   48   49   50   50
CONECT   49  150  151  152
CONECT   50   51   52
CONECT   51  153  154  155
CONECT   52   53   53  156
CONECT   54   55   75
CONECT   55   56
CONECT   56   57  157  158
CONECT   57   58   68  159
CONECT   58   59  160
CONECT   59   60   60   61
CONECT   61   62  161  162
CONECT   62   63  163  164
CONECT   63   64   65  165
CONECT   64  166  167
CONECT   65   66   66   67
CONECT   67  168
CONECT   68   69   69   70
CONECT   70   71  169
CONECT   71   72  170  171
CONECT   72   73   73   74
CONECT   74  172
CONECT   75   76   76   89
CONECT   76   77
CONECT   77   78   83  173
CONECT   78   79  174  175
CONECT   79   80  176  177
CONECT   80   81   82   82
CONECT   81  178  179
CONECT   83   84   85   89
CONECT   84  180  181  182
CONECT   85   86  183  184
CONECT   86   87   88   88
CONECT   87  185  186
CONECT   89   90
CONECT   90  187  188  189
CONECT   91   92   97  190
CONECT   92   93  191  192
CONECT   93   94  193  194
CONECT   94   95   96   96
CONECT   95  195  196
CONECT   97   98   99
CONECT   98  197  198  199
CONECT   99  200  201  202
CONECT  100  101  106  203
CONECT  101  102  204  205
CONECT  102  103  206  207
CONECT  103  104  105  105
CONECT  104  208  209
CONECT  106  107  108
CONECT  107  210  211  212
CONECT  108  109  213  214
CONECT  109  110  111  111
CONECT  110  215  216
END
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SMILES for HMDB0003458 (Aquacobalamin)

[N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O
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INCHI for HMDB0003458 (Aquacobalamin)

InChI=1S/C62H90N13O14P.C10H17N3O6S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Aquacob(III)alaminHMDB
AquocobalaminHMDB
Aquocobalamin hydroxideHMDB
AquocobalamineHMDB
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobeta-aquacobamide vitamin-b12aHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acidHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoateHMDB
Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acidHMDB
Chemical FormulaC72H105CoN16O20PS
Average Molecular Weight1636.69
Monoisotopic Molecular Weight1635.647583
IUPAC Name1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuide
Traditional Name1-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuide
CAS Registry Number13422-52-1
SMILES
[N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O
InChI Identifier
InChI=1S/C62H90N13O14P.C10H17N3O6S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2
InChI KeyNZRCMFDUKLMQKD-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassCorrinoids
Direct ParentCobalamin derivatives
Alternative Parents
Substituents
  • Cobalamin
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Metallotetrapyrrole skeleton
  • Alpha peptide
  • 1-ribofuranosylbenzimidazole
  • Pentose phosphate
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Alpha-amino acid amide
  • N-glycosyl compound
  • Glycosyl compound
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid
  • Benzimidazole
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Pyrroline
  • Pyrrolidine
  • Imidazole
  • Azole
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Ketimine
  • Carboxamide group
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organic transition metal salt
  • Carbene-type 1,3-dipolar compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic cobalt salt
  • Organic salt
  • Primary amine
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Imine
  • Carbonyl group
  • Amine
  • Alcohol
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP-19ChemAxon
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area572.99 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity406.92 m³·mol⁻¹ChemAxon
Polarizability160.09 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid611.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2580.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid131.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid258.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid200.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid183.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid529.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid612.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1549.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1239.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid637.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1686.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate372.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA915.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water521.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aquacobalamin 10V, Positive-QTOFsplash10-000f-0000092000-106ceccb8e0465e163532019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aquacobalamin 20V, Positive-QTOFsplash10-014i-0000294000-58832635c5f97dadff582019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aquacobalamin 40V, Positive-QTOFsplash10-0zg1-2100490000-bd05088070c0b4c09ee72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aquacobalamin 10V, Positive-QTOFsplash10-014i-0000098000-8c518ae25855460a0b3a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aquacobalamin 20V, Positive-QTOFsplash10-05mx-0000192000-143e2b99be3857a979e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aquacobalamin 40V, Positive-QTOFsplash10-053r-6000290000-fda993fef7cf397d57de2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00037 (0.000087-0.00150) uMNewborn (0-30 days old)Not SpecifiedNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.000136 (0.00004-0.00050) uMChildren (1-13 years old)Not SpecifiedNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.00028 +/- 0.00012 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.00030 (0.00013-0.00075) uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023178
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00992
BioCyc IDNot Available
BiGG ID36561
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15852
Food Biomarker OntologyNot Available
VMH IDAQCOBAL
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xia L, Cregan AG, Berben LA, Brasch NE: Studies on the formation of glutathionylcobalamin: any free intracellular aquacobalamin is likely to be rapidly and irreversibly converted to glutathionylcobalamin. Inorg Chem. 2004 Oct 18;43(21):6848-57. [PubMed:15476387 ]
  2. Yamada K, Gravel RA, Toraya T, Matthews RG: Human methionine synthase reductase is a molecular chaperone for human methionine synthase. Proc Natl Acad Sci U S A. 2006 Jun 20;103(25):9476-81. Epub 2006 Jun 12. [PubMed:16769880 ]