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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-12 12:59:20 UTC

Update Date

2021-09-14 15:44:39 UTC

HMDB ID

HMDB0006798

Secondary Accession Numbers

HMDB0006952
HMDB06798
HMDB06952

Metabolite Identification

Common Name

1,4-b-D-Mannan

Description

Mannan is a polymer of mannose, linked by 1->4 beta linkages. It is an intermediate in Fructose and mannose metabolism (KEGG:C00464). It is generated from GDP-D-mannose via the enzyme transferases [EC 2.4.1.-] and is then converted to D-mannose via the enzyme mannan 1,2-(1,3)-alpha-mannosidase [EC 3.2.1.77]. 1,4-beta-D-Mannan is involved in the fructose and mannose metabolism system. 1,4-beta-D-Mannan is produced from GDP-D-mannose by the action of [E2.4.1.-]. 1,4-beta-D-Mannan is converted to D-mannose by mannan endo-1,4-beta-mannosidase [EC:3.2.1.78]. An example structure is given, and Mannan is a polymer that can contain more than 10 individual sugars.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000322D          

161170  0  0  1  0            999 V2000
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HMDB0006798
     RDKit          3D
1,4-b-D-Mannan
213222  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042000322D          

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M  END
> <DATABASE_ID>
HMDB0006798

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(O)O[C@]([H])(CO)[C@@]([H])(OC2([H])O[C@]([H])(CO)[C@@]([H])(OC3([H])O[C@]([H])(CO)[C@@]([H])(OC4([H])O[C@]([H])(CO)[C@@]([H])(OC5([H])O[C@]([H])(CO)[C@@]([H])(OC6([H])O[C@]([H])(CO)[C@@]([H])(OC7([H])O[C@]([H])(CO)[C@@]([H])(OC8([H])O[C@]([H])(CO)[C@@]([H])(OC9([H])O[C@]([H])(CO)[C@@]([H])(OC%10([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]%10([H])O)[C@]([H])(O)[C@]9([H])O)[C@]([H])(O)[C@]8([H])O)[C@]([H])(O)[C@]7([H])O)[C@]([H])(O)[C@]6([H])O)[C@]([H])(O)[C@]5([H])O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?/m1/s1

> <INCHI_KEY>
RJQKKZNUWRIHCS-YDPWGIMBSA-N

> <FORMULA>
C60H102O51

> <MOLECULAR_WEIGHT>
1639.4213

> <EXACT_MASS>
1638.538798986

> <JCHEM_ACCEPTOR_COUNT>
51

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
152.6029164574553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
32

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-18.870060028999998

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.640739965048246

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947988065882048

> <JCHEM_POLAR_SURFACE_AREA>
822.7300000000005

> <JCHEM_REFRACTIVITY>
327.6430999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006798
     RDKit          3D
1,4-b-D-Mannan
213222  0  0  0  0  0  0  0  0999 V2000
   -0.0546    5.5012   -3.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    4.6526   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    5.3873   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0832    4.5290    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    5.2511    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    4.4822    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    4.0923    2.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6437    2.6254    2.8703 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8367    2.1567    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.7735    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.9616    4.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
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HETATM   42  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
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HETATM   52  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
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HETATM   58  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
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HETATM   63  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
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HETATM   65  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.668  17.710   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -6.668  20.790   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      14.671 -16.170   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
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HETATM   91  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
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HETATM   94  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
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HETATM  102  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM  112  H   UNK     0      16.004  -6.160   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.669  16.940   0.000  0.00  0.00           H+0
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HETATM  140  H   UNK     0       9.336  -8.470   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      -9.336  19.250   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      14.671 -13.090   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      -6.668  14.630   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0       9.336 -13.090   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      -8.002  21.560   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      18.672 -10.780   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      -9.336  14.630   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      13.337 -15.400   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      -2.667  12.320   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0       6.668 -13.090   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
CONECT    1   11   61                                                       
CONECT    2   12   62                                                       
CONECT    3   13   63                                                       
CONECT    4   14   64                                                       
CONECT    5   15   65                                                       
CONECT    6   16   66                                                       
CONECT    7   17   67                                                       
CONECT    8   18   68                                                       
CONECT    9   19   69                                                       
CONECT   10   20   70                                                       
CONECT   11    1   21   94  112                                             
CONECT   12    2   42   93  113                                             
CONECT   13    3   43   96  114                                             
CONECT   14    4   44   95  115                                             
CONECT   15    5   45   98  116                                             
CONECT   16    6   46   97  117                                             
CONECT   17    7   47  100  118                                             
CONECT   18    8   48   99  119                                             
CONECT   19    9   49  102  120                                             
CONECT   20   10   50  101  121                                             
CONECT   21   11   22   71  122                                             
CONECT   22   21   33   72  123                                             
CONECT   23   32   42   73  124                                             
CONECT   24   35   43   74  125                                             
CONECT   25   34   44   75  126                                             
CONECT   26   37   45   76  127                                             
CONECT   27   36   46   77  128                                             
CONECT   28   39   47   78  129                                             
CONECT   29   38   48   79  130                                             
CONECT   30   41   49   80  131                                             
CONECT   31   40   50   81  132                                             
CONECT   32   23   51   82  133                                             
CONECT   33   22   52   83  134                                             
CONECT   34   25   53   84  135                                             
CONECT   35   24   54   85  136                                             
CONECT   36   27   55   86  137                                             
CONECT   37   26   56   87  138                                             
CONECT   38   29   57   88  139                                             
CONECT   39   28   58   89  140                                             
CONECT   40   31   59   90  141                                             
CONECT   41   30   60   91  142                                             
CONECT   42   12   23  103  143                                             
CONECT   43   13   24  104  144                                             
CONECT   44   14   25  105  145                                             
CONECT   45   15   26  106  146                                             
CONECT   46   16   27  107  147                                             
CONECT   47   17   28  108  148                                             
CONECT   48   18   29  109  149                                             
CONECT   49   19   30  110  150                                             
CONECT   50   20   31  111  151                                             
CONECT   51   32   92   93  152                                             
CONECT   52   33   94  104  153                                             
CONECT   53   34   95  103  154                                             
CONECT   54   35   96  106  155                                             
CONECT   55   36   97  105  156                                             
CONECT   56   37   98  108  157                                             
CONECT   57   38   99  107  158                                             
CONECT   58   39  100  110  159                                             
CONECT   59   40  101  109  160                                             
CONECT   60   41  102  111  161                                             
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   51                                                            
CONECT   93   12   51                                                       
CONECT   94   11   52                                                       
CONECT   95   14   53                                                       
CONECT   96   13   54                                                       
CONECT   97   16   55                                                       
CONECT   98   15   56                                                       
CONECT   99   18   57                                                       
CONECT  100   17   58                                                       
CONECT  101   20   59                                                       
CONECT  102   19   60                                                       
CONECT  103   42   53                                                       
CONECT  104   43   52                                                       
CONECT  105   44   55                                                       
CONECT  106   45   54                                                       
CONECT  107   46   57                                                       
CONECT  108   47   56                                                       
CONECT  109   48   59                                                       
CONECT  110   49   58                                                       
CONECT  111   50   60                                                       
CONECT  112   11                                                            
CONECT  113   12                                                            
CONECT  114   13                                                            
CONECT  115   14                                                            
CONECT  116   15                                                            
CONECT  117   16                                                            
CONECT  118   17                                                            
CONECT  119   18                                                            
CONECT  120   19                                                            
CONECT  121   20                                                            
CONECT  122   21                                                            
CONECT  123   22                                                            
CONECT  124   23                                                            
CONECT  125   24                                                            
CONECT  126   25                                                            
CONECT  127   26                                                            
CONECT  128   27                                                            
CONECT  129   28                                                            
CONECT  130   29                                                            
CONECT  131   30                                                            
CONECT  132   31                                                            
CONECT  133   32                                                            
CONECT  134   33                                                            
CONECT  135   34                                                            
CONECT  136   35                                                            
CONECT  137   36                                                            
CONECT  138   37                                                            
CONECT  139   38                                                            
CONECT  140   39                                                            
CONECT  141   40                                                            
CONECT  142   41                                                            
CONECT  143   42                                                            
CONECT  144   43                                                            
CONECT  145   44                                                            
CONECT  146   45                                                            
CONECT  147   46                                                            
CONECT  148   47                                                            
CONECT  149   48                                                            
CONECT  150   49                                                            
CONECT  151   50                                                            
CONECT  152   51                                                            
CONECT  153   52                                                            
CONECT  154   53                                                            
CONECT  155   54                                                            
CONECT  156   55                                                            
CONECT  157   56                                                            
CONECT  158   57                                                            
CONECT  159   58                                                            
CONECT  160   59                                                            
CONECT  161   60                                                            
MASTER        0    0    0    0    0    0    0    0  161    0  340    0
END

COMPND    HMDB0006798
HETATM    1  O1  UNL     1      -0.055   5.501  -3.465  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.130   4.653  -2.375  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.097   5.387  -1.067  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.083   4.529   0.003  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.480   5.251   1.143  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.269   4.482   2.251  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.466   4.092   2.847  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.644   2.625   2.870  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.837   2.157   2.018  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.712   0.774   1.821  1.00  0.00           O  
HETATM   11  O5  UNL     1       1.686   1.962   4.042  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.692   2.605   5.219  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.441   2.671   5.766  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.305   2.175   7.053  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.834   1.238   7.276  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.387   0.127   8.194  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.401  -0.822   8.407  1.00  0.00           O  
HETATM   18  O8  UNL     1      -1.941   1.861   7.892  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.368   2.924   7.087  1.00  0.00           C  
HETATM   20  O9  UNL     1      -2.641   2.514   5.813  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.838   2.907   5.264  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.675   1.626   5.047  1.00  0.00           C  
HETATM   23  C14 UNL     1      -6.026   1.878   5.668  1.00  0.00           C  
HETATM   24  O10 UNL     1      -5.933   2.061   7.065  1.00  0.00           O  
HETATM   25  O11 UNL     1      -4.909   1.462   3.673  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.651   1.063   3.082  1.00  0.00           C  
HETATM   27  O12 UNL     1      -3.969   0.784   1.788  1.00  0.00           O  
HETATM   28  C16 UNL     1      -4.053  -0.577   1.519  1.00  0.00           C  
HETATM   29  C17 UNL     1      -3.123  -1.157   0.544  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.694  -2.581   1.032  1.00  0.00           C  
HETATM   31  O13 UNL     1      -2.355  -2.460   2.376  1.00  0.00           O  
HETATM   32  O14 UNL     1      -3.453  -1.254  -0.742  1.00  0.00           O  
HETATM   33  C19 UNL     1      -4.716  -1.216  -1.159  1.00  0.00           C  
HETATM   34  O15 UNL     1      -4.869  -0.756  -2.461  1.00  0.00           O  
HETATM   35  C20 UNL     1      -5.773  -1.424  -3.242  1.00  0.00           C  
HETATM   36  C21 UNL     1      -5.012  -2.253  -4.316  1.00  0.00           C  
HETATM   37  C22 UNL     1      -5.566  -3.643  -4.430  1.00  0.00           C  
HETATM   38  O16 UNL     1      -5.583  -4.225  -3.147  1.00  0.00           O  
HETATM   39  O17 UNL     1      -4.943  -1.560  -5.516  1.00  0.00           O  
HETATM   40  C23 UNL     1      -4.382  -0.306  -5.189  1.00  0.00           C  
HETATM   41  O18 UNL     1      -3.668   0.221  -6.230  1.00  0.00           O  
HETATM   42  C24 UNL     1      -2.288   0.139  -6.028  1.00  0.00           C  
HETATM   43  C25 UNL     1      -1.549   1.423  -6.124  1.00  0.00           C  
HETATM   44  C26 UNL     1      -2.201   2.532  -5.318  1.00  0.00           C  
HETATM   45  O19 UNL     1      -2.174   2.271  -3.956  1.00  0.00           O  
HETATM   46  O20 UNL     1      -0.236   1.253  -5.803  1.00  0.00           O  
HETATM   47  C27 UNL     1       0.181  -0.033  -5.666  1.00  0.00           C  
HETATM   48  O21 UNL     1       1.609  -0.015  -5.658  1.00  0.00           O  
HETATM   49  C28 UNL     1       2.110  -0.528  -4.448  1.00  0.00           C  
HETATM   50  C29 UNL     1       3.095   0.478  -3.922  1.00  0.00           C  
HETATM   51  C30 UNL     1       2.284   1.359  -2.945  1.00  0.00           C  
HETATM   52  O22 UNL     1       3.079   2.367  -2.441  1.00  0.00           O  
HETATM   53  O23 UNL     1       4.128  -0.011  -3.177  1.00  0.00           O  
HETATM   54  C31 UNL     1       4.969  -0.926  -3.771  1.00  0.00           C  
HETATM   55  O24 UNL     1       4.971  -2.039  -2.933  1.00  0.00           O  
HETATM   56  C32 UNL     1       6.272  -2.489  -2.620  1.00  0.00           C  
HETATM   57  C33 UNL     1       6.428  -3.903  -3.018  1.00  0.00           C  
HETATM   58  C34 UNL     1       7.780  -4.174  -3.634  1.00  0.00           C  
HETATM   59  O25 UNL     1       8.094  -3.163  -4.575  1.00  0.00           O  
HETATM   60  O26 UNL     1       6.058  -4.850  -2.091  1.00  0.00           O  
HETATM   61  C35 UNL     1       5.702  -4.349  -0.860  1.00  0.00           C  
HETATM   62  O27 UNL     1       5.433  -5.411  -0.015  1.00  0.00           O  
HETATM   63  C36 UNL     1       4.112  -5.391   0.445  1.00  0.00           C  
HETATM   64  C37 UNL     1       4.086  -5.154   1.924  1.00  0.00           C  
HETATM   65  C38 UNL     1       3.594  -3.739   2.225  1.00  0.00           C  
HETATM   66  O28 UNL     1       3.507  -3.479   3.572  1.00  0.00           O  
HETATM   67  O29 UNL     1       3.154  -6.002   2.514  1.00  0.00           O  
HETATM   68  C39 UNL     1       3.612  -7.298   2.351  1.00  0.00           C  
HETATM   69  O30 UNL     1       3.027  -8.176   3.259  1.00  0.00           O  
HETATM   70  C40 UNL     1       3.293  -7.722   0.935  1.00  0.00           C  
HETATM   71  O31 UNL     1       2.012  -8.274   0.955  1.00  0.00           O  
HETATM   72  C41 UNL     1       3.307  -6.565  -0.025  1.00  0.00           C  
HETATM   73  O32 UNL     1       1.984  -6.189  -0.324  1.00  0.00           O  
HETATM   74  C42 UNL     1       6.744  -3.394  -0.313  1.00  0.00           C  
HETATM   75  O33 UNL     1       8.012  -3.942  -0.268  1.00  0.00           O  
HETATM   76  C43 UNL     1       6.633  -2.167  -1.183  1.00  0.00           C  
HETATM   77  O34 UNL     1       7.775  -1.385  -1.065  1.00  0.00           O  
HETATM   78  C44 UNL     1       4.283  -1.304  -5.094  1.00  0.00           C  
HETATM   79  O35 UNL     1       5.038  -2.210  -5.813  1.00  0.00           O  
HETATM   80  C45 UNL     1       2.936  -1.800  -4.700  1.00  0.00           C  
HETATM   81  O36 UNL     1       2.942  -2.492  -3.477  1.00  0.00           O  
HETATM   82  C46 UNL     1      -0.219  -0.991  -6.745  1.00  0.00           C  
HETATM   83  O37 UNL     1      -0.132  -2.300  -6.219  1.00  0.00           O  
HETATM   84  C47 UNL     1      -1.669  -0.784  -7.087  1.00  0.00           C  
HETATM   85  O38 UNL     1      -2.413  -1.955  -7.066  1.00  0.00           O  
HETATM   86  C48 UNL     1      -5.513   0.522  -4.672  1.00  0.00           C  
HETATM   87  O39 UNL     1      -6.071   1.347  -5.625  1.00  0.00           O  
HETATM   88  C49 UNL     1      -6.549  -0.388  -4.003  1.00  0.00           C  
HETATM   89  O40 UNL     1      -7.502  -0.864  -4.857  1.00  0.00           O  
HETATM   90  C50 UNL     1      -5.603  -0.292  -0.284  1.00  0.00           C  
HETATM   91  O41 UNL     1      -6.919  -0.338  -0.634  1.00  0.00           O  
HETATM   92  C51 UNL     1      -5.492  -0.923   1.134  1.00  0.00           C  
HETATM   93  O42 UNL     1      -5.684  -2.281   0.954  1.00  0.00           O  
HETATM   94  C52 UNL     1      -2.728   2.207   3.229  1.00  0.00           C  
HETATM   95  O43 UNL     1      -2.216   2.673   2.025  1.00  0.00           O  
HETATM   96  C53 UNL     1      -3.509   3.390   3.852  1.00  0.00           C  
HETATM   97  O44 UNL     1      -4.633   3.671   3.115  1.00  0.00           O  
HETATM   98  C54 UNL     1      -1.276   4.010   7.114  1.00  0.00           C  
HETATM   99  O45 UNL     1      -1.717   5.127   7.818  1.00  0.00           O  
HETATM  100  C55 UNL     1      -0.081   3.442   7.866  1.00  0.00           C  
HETATM  101  O46 UNL     1      -0.441   2.989   9.126  1.00  0.00           O  
HETATM  102  C56 UNL     1       2.385   3.964   5.177  1.00  0.00           C  
HETATM  103  O47 UNL     1       3.713   3.726   4.861  1.00  0.00           O  
HETATM  104  C57 UNL     1       1.673   4.801   4.169  1.00  0.00           C  
HETATM  105  O48 UNL     1       2.320   6.044   3.990  1.00  0.00           O  
HETATM  106  C58 UNL     1      -0.195   6.603   1.165  1.00  0.00           C  
HETATM  107  O49 UNL     1       0.012   7.220   2.363  1.00  0.00           O  
HETATM  108  C59 UNL     1       0.524   7.429   0.087  1.00  0.00           C  
HETATM  109  O50 UNL     1       1.649   8.026   0.611  1.00  0.00           O  
HETATM  110  C60 UNL     1       0.928   6.525  -1.059  1.00  0.00           C  
HETATM  111  O51 UNL     1       0.865   7.147  -2.285  1.00  0.00           O  
HETATM  112  H1  UNL     1      -0.937   5.485  -3.865  1.00  0.00           H  
HETATM  113  H2  UNL     1      -0.476   3.748  -2.411  1.00  0.00           H  
HETATM  114  H3  UNL     1       1.207   4.325  -2.456  1.00  0.00           H  
HETATM  115  H4  UNL     1      -1.118   5.779  -1.035  1.00  0.00           H  
HETATM  116  H5  UNL     1       1.565   5.416   1.004  1.00  0.00           H  
HETATM  117  H6  UNL     1       2.290   4.518   2.189  1.00  0.00           H  
HETATM  118  H7  UNL     1       0.759   2.187   2.300  1.00  0.00           H  
HETATM  119  H8  UNL     1       2.803   2.609   0.997  1.00  0.00           H  
HETATM  120  H9  UNL     1       3.799   2.435   2.448  1.00  0.00           H  
HETATM  121  H10 UNL     1       3.121   0.483   0.971  1.00  0.00           H  
HETATM  122  H11 UNL     1       2.345   2.036   5.950  1.00  0.00           H  
HETATM  123  H12 UNL     1       1.221   1.800   7.517  1.00  0.00           H  
HETATM  124  H13 UNL     1      -1.230   0.773   6.355  1.00  0.00           H  
HETATM  125  H14 UNL     1      -0.057   0.454   9.179  1.00  0.00           H  
HETATM  126  H15 UNL     1       0.453  -0.468   7.742  1.00  0.00           H  
HETATM  127  H16 UNL     1      -2.092  -0.446   8.976  1.00  0.00           H  
HETATM  128  H17 UNL     1      -3.239   3.405   7.532  1.00  0.00           H  
HETATM  129  H18 UNL     1      -4.417   3.618   5.848  1.00  0.00           H  
HETATM  130  H19 UNL     1      -4.207   0.743   5.464  1.00  0.00           H  
HETATM  131  H20 UNL     1      -6.456   2.817   5.267  1.00  0.00           H  
HETATM  132  H21 UNL     1      -6.748   1.063   5.437  1.00  0.00           H  
HETATM  133  H22 UNL     1      -5.169   1.538   7.430  1.00  0.00           H  
HETATM  134  H23 UNL     1      -3.308   0.191   3.696  1.00  0.00           H  
HETATM  135  H24 UNL     1      -3.880  -1.090   2.515  1.00  0.00           H  
HETATM  136  H25 UNL     1      -2.100  -0.625   0.571  1.00  0.00           H  
HETATM  137  H26 UNL     1      -1.830  -2.913   0.444  1.00  0.00           H  
HETATM  138  H27 UNL     1      -3.554  -3.260   0.945  1.00  0.00           H  
HETATM  139  H28 UNL     1      -2.628  -3.267   2.884  1.00  0.00           H  
HETATM  140  H29 UNL     1      -5.271  -2.206  -1.102  1.00  0.00           H  
HETATM  141  H30 UNL     1      -6.416  -2.122  -2.712  1.00  0.00           H  
HETATM  142  H31 UNL     1      -3.982  -2.343  -3.919  1.00  0.00           H  
HETATM  143  H32 UNL     1      -4.868  -4.273  -5.027  1.00  0.00           H  
HETATM  144  H33 UNL     1      -6.604  -3.685  -4.792  1.00  0.00           H  
HETATM  145  H34 UNL     1      -4.688  -4.206  -2.731  1.00  0.00           H  
HETATM  146  H35 UNL     1      -3.615  -0.579  -4.403  1.00  0.00           H  
HETATM  147  H36 UNL     1      -2.096  -0.333  -5.049  1.00  0.00           H  
HETATM  148  H37 UNL     1      -1.648   1.767  -7.202  1.00  0.00           H  
HETATM  149  H38 UNL     1      -3.216   2.669  -5.683  1.00  0.00           H  
HETATM  150  H39 UNL     1      -1.586   3.442  -5.491  1.00  0.00           H  
HETATM  151  H40 UNL     1      -2.951   2.772  -3.576  1.00  0.00           H  
HETATM  152  H41 UNL     1      -0.148  -0.502  -4.689  1.00  0.00           H  
HETATM  153  H42 UNL     1       1.277  -0.768  -3.749  1.00  0.00           H  
HETATM  154  H43 UNL     1       3.417   1.202  -4.707  1.00  0.00           H  
HETATM  155  H44 UNL     1       1.388   1.758  -3.421  1.00  0.00           H  
HETATM  156  H45 UNL     1       1.980   0.716  -2.115  1.00  0.00           H  
HETATM  157  H46 UNL     1       3.680   2.079  -1.708  1.00  0.00           H  
HETATM  158  H47 UNL     1       6.000  -0.568  -3.981  1.00  0.00           H  
HETATM  159  H48 UNL     1       6.956  -1.849  -3.215  1.00  0.00           H  
HETATM  160  H49 UNL     1       5.691  -4.076  -3.866  1.00  0.00           H  
HETATM  161  H50 UNL     1       8.612  -4.223  -2.936  1.00  0.00           H  
HETATM  162  H51 UNL     1       7.785  -5.118  -4.224  1.00  0.00           H  
HETATM  163  H52 UNL     1       7.696  -3.367  -5.453  1.00  0.00           H  
HETATM  164  H53 UNL     1       4.783  -3.751  -0.972  1.00  0.00           H  
HETATM  165  H54 UNL     1       3.635  -4.486  -0.034  1.00  0.00           H  
HETATM  166  H55 UNL     1       5.108  -5.321   2.326  1.00  0.00           H  
HETATM  167  H56 UNL     1       4.268  -3.051   1.700  1.00  0.00           H  
HETATM  168  H57 UNL     1       2.584  -3.649   1.725  1.00  0.00           H  
HETATM  169  H58 UNL     1       2.713  -2.867   3.687  1.00  0.00           H  
HETATM  170  H59 UNL     1       4.719  -7.306   2.441  1.00  0.00           H  
HETATM  171  H60 UNL     1       2.991  -9.060   2.819  1.00  0.00           H  
HETATM  172  H61 UNL     1       3.991  -8.529   0.631  1.00  0.00           H  
HETATM  173  H62 UNL     1       2.034  -9.268   0.914  1.00  0.00           H  
HETATM  174  H63 UNL     1       3.753  -6.930  -0.970  1.00  0.00           H  
HETATM  175  H64 UNL     1       1.370  -6.963  -0.294  1.00  0.00           H  
HETATM  176  H65 UNL     1       6.439  -3.124   0.716  1.00  0.00           H  
HETATM  177  H66 UNL     1       8.063  -4.847  -0.657  1.00  0.00           H  
HETATM  178  H67 UNL     1       5.793  -1.565  -0.771  1.00  0.00           H  
HETATM  179  H68 UNL     1       8.520  -1.829  -1.552  1.00  0.00           H  
HETATM  180  H69 UNL     1       4.252  -0.365  -5.688  1.00  0.00           H  
HETATM  181  H70 UNL     1       5.544  -1.777  -6.522  1.00  0.00           H  
HETATM  182  H71 UNL     1       2.466  -2.482  -5.421  1.00  0.00           H  
HETATM  183  H72 UNL     1       2.303  -2.118  -2.833  1.00  0.00           H  
HETATM  184  H73 UNL     1       0.438  -0.938  -7.639  1.00  0.00           H  
HETATM  185  H74 UNL     1       0.420  -2.871  -6.805  1.00  0.00           H  
HETATM  186  H75 UNL     1      -1.801  -0.290  -8.074  1.00  0.00           H  
HETATM  187  H76 UNL     1      -1.946  -2.729  -6.673  1.00  0.00           H  
HETATM  188  H77 UNL     1      -5.088   1.151  -3.838  1.00  0.00           H  
HETATM  189  H78 UNL     1      -6.318   0.806  -6.408  1.00  0.00           H  
HETATM  190  H79 UNL     1      -7.061   0.272  -3.267  1.00  0.00           H  
HETATM  191  H80 UNL     1      -7.247  -1.501  -5.534  1.00  0.00           H  
HETATM  192  H81 UNL     1      -5.238   0.719  -0.229  1.00  0.00           H  
HETATM  193  H82 UNL     1      -7.472  -0.048   0.113  1.00  0.00           H  
HETATM  194  H83 UNL     1      -6.184  -0.427   1.808  1.00  0.00           H  
HETATM  195  H84 UNL     1      -6.495  -2.524   1.507  1.00  0.00           H  
HETATM  196  H85 UNL     1      -1.888   1.997   3.956  1.00  0.00           H  
HETATM  197  H86 UNL     1      -1.837   1.903   1.530  1.00  0.00           H  
HETATM  198  H87 UNL     1      -2.870   4.266   3.939  1.00  0.00           H  
HETATM  199  H88 UNL     1      -5.239   4.246   3.622  1.00  0.00           H  
HETATM  200  H89 UNL     1      -0.955   4.268   6.108  1.00  0.00           H  
HETATM  201  H90 UNL     1      -2.475   5.583   7.365  1.00  0.00           H  
HETATM  202  H91 UNL     1       0.747   4.134   7.964  1.00  0.00           H  
HETATM  203  H92 UNL     1       0.341   3.095   9.760  1.00  0.00           H  
HETATM  204  H93 UNL     1       2.347   4.362   6.196  1.00  0.00           H  
HETATM  205  H94 UNL     1       4.207   3.591   5.708  1.00  0.00           H  
HETATM  206  H95 UNL     1       0.669   5.048   4.562  1.00  0.00           H  
HETATM  207  H96 UNL     1       3.286   5.943   3.936  1.00  0.00           H  
HETATM  208  H97 UNL     1      -1.271   6.543   0.938  1.00  0.00           H  
HETATM  209  H98 UNL     1      -0.758   7.744   2.706  1.00  0.00           H  
HETATM  210  H99 UNL     1      -0.178   8.181  -0.285  1.00  0.00           H  
HETATM  211  HA0 UNL     1       1.439   8.760   1.239  1.00  0.00           H  
HETATM  212  HA1 UNL     1       1.932   6.093  -0.888  1.00  0.00           H  
HETATM  213  HA2 UNL     1       0.873   8.122  -2.280  1.00  0.00           H  
CONECT    1    2  112
CONECT    2    3  113  114
CONECT    3    4  110  115
CONECT    4    5
CONECT    5    6  106  116
CONECT    6    7
CONECT    7    8  104  117
CONECT    8    9   11  118
CONECT    9   10  119  120
CONECT   10  121
CONECT   11   12
CONECT   12   13  102  122
CONECT   13   14
CONECT   14   15  100  123
CONECT   15   16   18  124
CONECT   16   17  125  126
CONECT   17  127
CONECT   18   19
CONECT   19   20   98  128
CONECT   20   21
CONECT   21   22   96  129
CONECT   22   23   25  130
CONECT   23   24  131  132
CONECT   24  133
CONECT   25   26
CONECT   26   27   94  134
CONECT   27   28
CONECT   28   29   92  135
CONECT   29   30   32  136
CONECT   30   31  137  138
CONECT   31  139
CONECT   32   33
CONECT   33   34   90  140
CONECT   34   35
CONECT   35   36   88  141
CONECT   36   37   39  142
CONECT   37   38  143  144
CONECT   38  145
CONECT   39   40
CONECT   40   41   86  146
CONECT   41   42
CONECT   42   43   84  147
CONECT   43   44   46  148
CONECT   44   45  149  150
CONECT   45  151
CONECT   46   47
CONECT   47   48   82  152
CONECT   48   49
CONECT   49   50   80  153
CONECT   50   51   53  154
CONECT   51   52  155  156
CONECT   52  157
CONECT   53   54
CONECT   54   55   78  158
CONECT   55   56
CONECT   56   57   76  159
CONECT   57   58   60  160
CONECT   58   59  161  162
CONECT   59  163
CONECT   60   61
CONECT   61   62   74  164
CONECT   62   63
CONECT   63   64   72  165
CONECT   64   65   67  166
CONECT   65   66  167  168
CONECT   66  169
CONECT   67   68
CONECT   68   69   70  170
CONECT   69  171
CONECT   70   71   72  172
CONECT   71  173
CONECT   72   73  174
CONECT   73  175
CONECT   74   75   76  176
CONECT   75  177
CONECT   76   77  178
CONECT   77  179
CONECT   78   79   80  180
CONECT   79  181
CONECT   80   81  182
CONECT   81  183
CONECT   82   83   84  184
CONECT   83  185
CONECT   84   85  186
CONECT   85  187
CONECT   86   87   88  188
CONECT   87  189
CONECT   88   89  190
CONECT   89  191
CONECT   90   91   92  192
CONECT   91  193
CONECT   92   93  194
CONECT   93  195
CONECT   94   95   96  196
CONECT   95  197
CONECT   96   97  198
CONECT   97  199
CONECT   98   99  100  200
CONECT   99  201
CONECT  100  101  202
CONECT  101  203
CONECT  102  103  104  204
CONECT  103  205
CONECT  104  105  206
CONECT  105  207
CONECT  106  107  108  208
CONECT  107  209
CONECT  108  109  110  210
CONECT  109  211
CONECT  110  111  212
CONECT  111  213
END

HMDB0006798
     RDKit          3D
1,4-b-D-Mannan
213222  0  0  0  0  0  0  0  0999 V2000
   -0.0546    5.5012   -3.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    4.6526   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    5.3873   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0832    4.5290    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    5.2511    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    4.4822    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    4.0923    2.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6437    2.6254    2.8703 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8367    2.1567    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.7735    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.9616    4.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    2.6054    5.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    2.6712    5.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    2.1749    7.0526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8340    1.2381    7.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3871    0.1275    8.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.8217    8.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.8615    7.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.9241    7.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.5136    5.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    2.9066    5.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6748    1.6256    5.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0258    1.8785    5.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9334    2.0613    7.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091    1.4620    3.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514    1.0626    3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    0.7841    1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.5774    1.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1235   -1.1566    0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6939   -2.5814    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.4603    2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -1.2538   -0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -1.2156   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.7563   -2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726   -1.4241   -3.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0119   -2.2535   -4.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5656   -3.6430   -4.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -4.2255   -3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -1.5603   -5.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -0.3063   -5.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    0.2207   -6.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    0.1393   -6.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5488    1.4235   -6.1242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2008    2.5323   -5.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    2.2711   -3.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    1.2529   -5.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -0.0334   -5.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.0147   -5.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -0.5277   -4.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0950    0.4776   -3.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2838    1.3586   -2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3673   -2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -0.0112   -3.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -0.9262   -3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -2.0387   -2.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721   -2.4890   -2.6204 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4279   -3.9027   -3.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7804   -4.1743   -3.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0940   -3.1626   -4.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579   -4.8499   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -4.3491   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -5.4106   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -5.3907    0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0861   -5.1542    1.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5936   -3.7394    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -3.4792    3.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -6.0016    2.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -7.2975    2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275   -8.1763    3.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -7.7217    0.9352 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0124   -8.2744    0.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -6.5650   -0.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9840   -6.1892   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443   -3.3939   -0.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0123   -3.9422   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331   -2.1668   -1.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7753   -1.3847   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.3036   -5.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0384   -2.2099   -5.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.8000   -4.6999 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9417   -2.4918   -3.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4-beta-D-Mannan	HMDB
1,4-beta-delta-Mannan	HMDB

Chemical Formula

C₆₀H₁₀₂O₅₁

Average Molecular Weight

1639.4213

Monoisotopic Molecular Weight

1638.538798986

IUPAC Name

(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC(O[C@H]2[C@H](O)[C@H](O)C(O[C@H]3[C@H](O)[C@H](O)C(O[C@H]4[C@H](O)[C@H](O)C(O[C@H]5[C@H](O)[C@H](O)C(O[C@H]6[C@H](O)[C@H](O)C(O[C@H]7[C@H](O)[C@H](O)C(O[C@H]8[C@H](O)[C@H](O)C(O[C@H]9[C@H](O)[C@H](O)C(O[C@H]%10[C@H](O)[C@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?/m1/s1

InChI Key

RJQKKZNUWRIHCS-YDPWGIMBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006798)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Mannose Metabolism (PathBank: SMP0012444)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	431 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-19	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Acidic)	11.13	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	51	ChemAxon
Hydrogen Donor Count	32	ChemAxon
Polar Surface Area	822.73 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	327.64 m³·mol⁻¹	ChemAxon
Polarizability	152.6 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	-4.21 minutes	32390414
Predicted by Siyang on May 30, 2022	21.2681 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	1058.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1431.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	392.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	30.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	358.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	742.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	578.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	2031.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1270.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	169.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1846.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	541.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	890.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1234.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1332.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	1237.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Positive-QTOF	splash10-00di-0311109011-944406bcab5a3f14fee2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Positive-QTOF	splash10-05fr-0422229033-801fd07ee2adc667d8f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Positive-QTOF	splash10-05gl-0913227022-31e9b9fb6512817b44b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Negative-QTOF	splash10-014i-0212139020-04ad00f142ff334599f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Negative-QTOF	splash10-014i-0402129021-39cc47a26cfd6c3433b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Negative-QTOF	splash10-0fvi-0915056031-013f53c133a3373898a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Negative-QTOF	splash10-00kr-0000069000-0344d8fe2da1d8f0aa85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Negative-QTOF	splash10-05p9-5212259000-c81f4e330a75b89a9425	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Negative-QTOF	splash10-0pdr-9516780132-ba7e0b4f273dc0edba4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Positive-QTOF	splash10-007a-0301209011-9628fc7ded4282fae10b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Positive-QTOF	splash10-007a-0412339011-2f1040d4fabaf84cd432	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Positive-QTOF	splash10-000b-7911234001-dda3db40897c4a58d175	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024085

KNApSAcK ID

Not Available

Chemspider ID

35016025

KEGG Compound ID

C02492

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477899

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,4-b-D-Mannan (HMDB0006798)

MOL for HMDB0006798 (1,4-b-D-Mannan)

3D MOL for HMDB0006798 (1,4-b-D-Mannan)

3D SDF for HMDB0006798 (1,4-b-D-Mannan)

3D-SDF for HMDB0006798 (1,4-b-D-Mannan)

PDB for HMDB0006798 (1,4-b-D-Mannan)

3D PDB for HMDB0006798 (1,4-b-D-Mannan)

SMILES for HMDB0006798 (1,4-b-D-Mannan)

INCHI for HMDB0006798 (1,4-b-D-Mannan)

Structure for HMDB0006798 (1,4-b-D-Mannan)

3D Structure for HMDB0006798 (1,4-b-D-Mannan)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra