Hmdb loader

Showing metabocard for Uttronin A (HMDB0301780)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 21:02:29 UTC
Update Date2021-09-22 21:02:29 UTC
HMDB IDHMDB0301780
Secondary Accession NumbersNone
Metabolite Identification
Common NameUttronin A
DescriptionUttronin a is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Uttronin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Uttronin a can be found in soft-necked garlic, which makes uttronin a a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301780 (Uttronin A)


  Mrv0541 02241217512D          

 72 81  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0301780 (Uttronin A)

HMDB0301780
     RDKit          3D
Uttronin A
154163  0  0  0  0  0  0  0  0999 V2000
   14.7042    2.3557   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804    1.7966   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1180    0.9314   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7407    0.3531   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504    0.0443   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082   -0.0558    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887    0.8774    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221   -1.2237   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782   -0.8742   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -2.0380   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   -1.9019    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -2.1009   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5355   -0.6461   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -1.3539   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2111   -0.0221    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.6271    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7340   -2.0923    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -2.0274    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -2.1647    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -3.6575    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.8959    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -0.6335    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908    0.1995    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -0.6086    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -0.9462    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839    0.1783   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737    0.9375    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2565    1.5137    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0301780 (Uttronin A)


  Mrv0541 02241217512D          

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 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
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 53 54  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 68  1  0  0  0  0
 65 66  1  0  0  0  0
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 66 67  1  0  0  0  0
 66 70  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301780

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3

> <INCHI_KEY>
BJNQXJIQCPPOHN-UHFFFAOYSA-N

> <FORMULA>
C50H82O22

> <MOLECULAR_WEIGHT>
1035.1729

> <EXACT_MASS>
1034.529774308

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
110.83958295517846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.120122705333331

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193989303247063

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7554512571713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
335.06000000000006

> <JCHEM_REFRACTIVITY>
243.10660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301780 (Uttronin A)

HMDB0301780
     RDKit          3D
Uttronin A
154163  0  0  0  0  0  0  0  0999 V2000
   14.7042    2.3557   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804    1.7966   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1180    0.9314   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7407    0.3531   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504    0.0443   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082   -0.0558    0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1887    0.8774    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221   -1.2237   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782   -0.8742   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -2.0380   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   -1.9019    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -2.1009   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -1.3896   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.6461   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -1.3539   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -0.3230    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.8961    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -1.1042    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -0.2836    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    0.6297   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    0.3936   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.3816   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    1.1584   -3.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.6792   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    0.1255   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    1.0654   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025    1.0867   -2.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -0.0733   -3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -1.1521   -3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -0.7512   -4.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585   -0.6318   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7101    0.1272   -2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246   -0.6124   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271   -1.0609   -0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1005   -2.1828    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473   -2.0495    1.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6486   -2.2149    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6708   -2.1544    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8905   -2.5744    1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3267   -3.0510    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6468   -2.4235   -1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8521   -3.3933    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3935   -3.8435   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906    0.7886   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7433    1.6699   -1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2118    2.5779   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    3.8750   -0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1480    4.7368    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7573    6.1543    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5549    6.5967   -0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5907    4.6844    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6990    4.4412    2.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3769    3.6806    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5899    3.4651    0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6905    2.3704    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9598    1.4818    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.0221    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.6271    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -1.0168    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.5178    2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.0923    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -2.0274    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -2.1647    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -3.6575    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.8959    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -0.6335    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908    0.1995    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -0.6086    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -0.9462    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839    0.1783   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737    0.9375    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2565    1.5137    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639    2.7104   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7803    3.1520    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3796    1.5243   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661    2.6285   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8787    0.1324   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    1.5262   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    1.1069   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411   -0.5310   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    1.5208    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755    0.3293    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7224   -0.4436   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470   -2.1183   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2065   -2.9691   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430   -2.7903    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -3.2086   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -2.0855   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -0.6421   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    0.3835   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.4768   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -2.0473   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.5800    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    0.0569   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.0824    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    0.3660    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.6119   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    2.4193   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    1.2497   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.9093   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    1.7840   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    2.0982   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927    0.2012   -4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -2.0007   -3.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -1.5830   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -0.9137   -5.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7501   -1.6536   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642   -0.4735   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6800   -4.2098    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2401   -4.8238   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    0.9457    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6547    2.3163    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    4.3785    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9748    6.8184    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970    6.2611    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5262    5.9620   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0346    5.6797    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7785    4.3199    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6493    4.1094   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3386    3.9616    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0738    1.9226   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2109   -1.1711    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4306   -2.9909    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -2.0912    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -1.1060    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -2.8747    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -3.7806   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -4.2121    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -4.1373    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -2.7520    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    0.0571    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -0.8255    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078    0.8512    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960    0.9289    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468   -1.8336    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8347   -1.3252    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141   -0.1738    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1662    0.7678   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1394    1.8031   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7941    0.8437    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    2.3954    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3339    1.9338    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 72154  1  0
M  END
Download

PDB for HMDB0301780 (Uttronin A)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.841   0.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.816  -1.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.497  -0.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.149  -1.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.124  -2.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.443  -3.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787  -2.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.109  -3.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.456  -2.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.482  -1.446   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.830  -0.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.285  -1.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.209   0.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.328   1.292   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.252   2.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.806   3.997   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160  -0.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.189   0.887   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.536   1.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.858   0.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.043   2.370   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.684   0.481   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.713   2.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.103   1.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.369   2.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.233   3.787   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.495   4.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.837   4.441   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.576   3.553   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.776  -3.638   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.545  -2.845   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.893  -3.591   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.918  -5.129   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.517  -1.305   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.836  -0.512   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.811   1.028   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.132   1.821   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.557  -3.543   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.212  -2.799   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.184  -1.259   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.505  -0.466   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.853  -1.213   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.172  -0.420   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.144   1.120   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.878  -2.750   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.226  -3.499   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.254  -5.039   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.599  -5.786   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.090   4.200   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.437   3.453   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.463   1.913   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.813   1.166   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.132   1.959   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.476   1.215   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -13.796   2.008   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.730   5.786   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.756   4.246   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.103   3.499   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.423   4.292   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -9.892  -3.453   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -8.545  -2.706   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.516  -1.164   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.233  -0.132   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -12.128  -0.787   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.423  -2.296   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.875  -2.799   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -14.170  -4.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -13.293   0.224   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -14.745  -0.276   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -15.038  -1.790   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -16.495  -2.290   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -11.260  -3.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    2   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   11   14   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   15   22   24   29                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   23   28                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   32   38   40                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44   62                                                  
CONECT   44   43   51                                                       
CONECT   45   42   46                                                       
CONECT   46   45   47   61                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51   57                                                  
CONECT   51   44   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   50   56   58                                                  
CONECT   58   53   57   59                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   46   60   62                                                  
CONECT   62   43   61   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   68                                                  
CONECT   65   64   66   72                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66                                                            
CONECT   68   64   69                                                       
CONECT   69   68   70                                                       
CONECT   70   66   69   71                                                  
CONECT   71   70                                                            
CONECT   72   65                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  162    0
END
Download

3D PDB for HMDB0301780 (Uttronin A)

COMPND    HMDB0301780
HETATM    1  C1  UNL     1      14.704   2.356  -0.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.280   1.797  -0.356  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.118   0.931  -1.611  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.741   0.353  -1.560  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.250   0.044  -0.178  1.00  0.00           C  
HETATM    6  O1  UNL     1      12.208  -0.056   0.775  1.00  0.00           O  
HETATM    7  C6  UNL     1      13.189   0.877   0.814  1.00  0.00           C  
HETATM    8  O2  UNL     1      10.622  -1.224  -0.282  1.00  0.00           O  
HETATM    9  C7  UNL     1       9.478  -0.874  -1.039  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.566  -2.038  -1.056  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.760  -1.902   0.199  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.317  -2.101  -0.153  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.825  -1.390  -1.356  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.535  -0.646  -1.183  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.509  -1.354  -0.369  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.488  -0.323   0.053  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.362  -0.896   0.866  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.232  -1.104   0.075  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.831  -0.284   0.406  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.085   0.630  -0.624  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.266   0.394  -1.298  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.285   1.382  -2.466  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.188   1.158  -3.285  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.467   0.679  -0.398  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.588   0.125  -1.012  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.527   1.065  -1.356  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.902   1.087  -2.674  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.428  -0.073  -3.177  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.429  -1.152  -3.481  1.00  0.00           C  
HETATM   30  O8  UNL     1      -4.503  -0.751  -4.416  1.00  0.00           O  
HETATM   31  C23 UNL     1      -7.559  -0.632  -2.349  1.00  0.00           C  
HETATM   32  O9  UNL     1      -8.710   0.127  -2.521  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.225  -0.612  -0.866  1.00  0.00           C  
HETATM   34  O10 UNL     1      -8.327  -1.061  -0.178  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.100  -2.183   0.588  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.347  -2.049   1.928  1.00  0.00           O  
HETATM   37  C26 UNL     1      -9.649  -2.215   2.327  1.00  0.00           C  
HETATM   38  C27 UNL     1     -10.671  -2.154   1.235  1.00  0.00           C  
HETATM   39  O12 UNL     1     -11.891  -2.574   1.762  1.00  0.00           O  
HETATM   40  C28 UNL     1     -10.327  -3.051   0.076  1.00  0.00           C  
HETATM   41  O13 UNL     1     -10.647  -2.424  -1.124  1.00  0.00           O  
HETATM   42  C29 UNL     1      -8.852  -3.393   0.068  1.00  0.00           C  
HETATM   43  O14 UNL     1      -8.393  -3.844  -1.146  1.00  0.00           O  
HETATM   44  C30 UNL     1      -6.791   0.789  -0.523  1.00  0.00           C  
HETATM   45  O15 UNL     1      -7.743   1.670  -1.022  1.00  0.00           O  
HETATM   46  C31 UNL     1      -8.212   2.578  -0.076  1.00  0.00           C  
HETATM   47  O16 UNL     1      -7.965   3.875  -0.468  1.00  0.00           O  
HETATM   48  C32 UNL     1      -8.148   4.737   0.618  1.00  0.00           C  
HETATM   49  C33 UNL     1      -7.757   6.154   0.292  1.00  0.00           C  
HETATM   50  O17 UNL     1      -8.555   6.597  -0.773  1.00  0.00           O  
HETATM   51  C34 UNL     1      -9.591   4.684   1.091  1.00  0.00           C  
HETATM   52  O18 UNL     1      -9.699   4.441   2.457  1.00  0.00           O  
HETATM   53  C35 UNL     1     -10.377   3.681   0.266  1.00  0.00           C  
HETATM   54  O19 UNL     1     -11.590   3.465   0.925  1.00  0.00           O  
HETATM   55  C36 UNL     1      -9.690   2.370   0.088  1.00  0.00           C  
HETATM   56  O20 UNL     1      -9.960   1.482   1.137  1.00  0.00           O  
HETATM   57  C37 UNL     1      -3.211  -0.022   0.914  1.00  0.00           C  
HETATM   58  O21 UNL     1      -4.387  -0.627   1.350  1.00  0.00           O  
HETATM   59  C38 UNL     1      -2.072  -1.017   0.833  1.00  0.00           C  
HETATM   60  O22 UNL     1      -1.886  -1.518   2.125  1.00  0.00           O  
HETATM   61  C39 UNL     1       1.734  -2.092   1.665  1.00  0.00           C  
HETATM   62  C40 UNL     1       3.199  -2.027   2.017  1.00  0.00           C  
HETATM   63  C41 UNL     1       4.039  -2.165   0.764  1.00  0.00           C  
HETATM   64  C42 UNL     1       3.990  -3.657   0.399  1.00  0.00           C  
HETATM   65  C43 UNL     1       5.493  -1.896   1.096  1.00  0.00           C  
HETATM   66  C44 UNL     1       5.763  -0.634   1.810  1.00  0.00           C  
HETATM   67  C45 UNL     1       6.891   0.199   1.285  1.00  0.00           C  
HETATM   68  C46 UNL     1       8.109  -0.609   0.859  1.00  0.00           C  
HETATM   69  C47 UNL     1       8.825  -0.946   2.167  1.00  0.00           C  
HETATM   70  C48 UNL     1       8.884   0.178  -0.087  1.00  0.00           C  
HETATM   71  C49 UNL     1      10.074   0.937   0.245  1.00  0.00           C  
HETATM   72  C50 UNL     1      10.257   1.514   1.586  1.00  0.00           C  
HETATM   73  H1  UNL     1      14.964   2.710  -1.424  1.00  0.00           H  
HETATM   74  H2  UNL     1      14.780   3.152   0.363  1.00  0.00           H  
HETATM   75  H3  UNL     1      15.380   1.524  -0.072  1.00  0.00           H  
HETATM   76  H4  UNL     1      12.566   2.629  -0.347  1.00  0.00           H  
HETATM   77  H5  UNL     1      13.879   0.132  -1.531  1.00  0.00           H  
HETATM   78  H6  UNL     1      13.295   1.526  -2.519  1.00  0.00           H  
HETATM   79  H7  UNL     1      11.039   1.107  -2.009  1.00  0.00           H  
HETATM   80  H8  UNL     1      11.741  -0.531  -2.243  1.00  0.00           H  
HETATM   81  H9  UNL     1      13.191   1.521   1.738  1.00  0.00           H  
HETATM   82  H10 UNL     1      14.176   0.329   0.876  1.00  0.00           H  
HETATM   83  H11 UNL     1       9.722  -0.444  -2.007  1.00  0.00           H  
HETATM   84  H12 UNL     1       7.947  -2.118  -1.978  1.00  0.00           H  
HETATM   85  H13 UNL     1       9.207  -2.969  -1.072  1.00  0.00           H  
HETATM   86  H14 UNL     1       8.043  -2.790   0.844  1.00  0.00           H  
HETATM   87  H15 UNL     1       6.214  -3.209  -0.379  1.00  0.00           H  
HETATM   88  H16 UNL     1       5.660  -2.085  -2.236  1.00  0.00           H  
HETATM   89  H17 UNL     1       6.556  -0.642  -1.785  1.00  0.00           H  
HETATM   90  H18 UNL     1       4.658   0.384  -0.782  1.00  0.00           H  
HETATM   91  H19 UNL     1       4.087  -0.477  -2.208  1.00  0.00           H  
HETATM   92  H20 UNL     1       2.954  -2.047  -1.069  1.00  0.00           H  
HETATM   93  H21 UNL     1       2.932   0.580   0.520  1.00  0.00           H  
HETATM   94  H22 UNL     1       2.030   0.057  -0.905  1.00  0.00           H  
HETATM   95  H23 UNL     1       1.068  -0.082   1.594  1.00  0.00           H  
HETATM   96  H24 UNL     1      -0.517   0.366   1.275  1.00  0.00           H  
HETATM   97  H25 UNL     1      -2.379  -0.612  -1.699  1.00  0.00           H  
HETATM   98  H26 UNL     1      -2.306   2.419  -2.058  1.00  0.00           H  
HETATM   99  H27 UNL     1      -3.194   1.250  -3.073  1.00  0.00           H  
HETATM  100  H28 UNL     1      -1.429   0.909  -4.197  1.00  0.00           H  
HETATM  101  H29 UNL     1      -3.550   1.784  -0.287  1.00  0.00           H  
HETATM  102  H30 UNL     1      -5.213   2.098  -1.085  1.00  0.00           H  
HETATM  103  H31 UNL     1      -6.893   0.201  -4.171  1.00  0.00           H  
HETATM  104  H32 UNL     1      -6.011  -2.001  -3.936  1.00  0.00           H  
HETATM  105  H33 UNL     1      -4.968  -1.583  -2.568  1.00  0.00           H  
HETATM  106  H34 UNL     1      -4.866  -0.914  -5.319  1.00  0.00           H  
HETATM  107  H35 UNL     1      -7.750  -1.654  -2.715  1.00  0.00           H  
HETATM  108  H36 UNL     1      -9.464  -0.473  -2.669  1.00  0.00           H  
HETATM  109  H37 UNL     1      -6.329  -1.265  -0.667  1.00  0.00           H  
HETATM  110  H38 UNL     1      -7.016  -2.445   0.461  1.00  0.00           H  
HETATM  111  H39 UNL     1      -9.966  -1.508   3.122  1.00  0.00           H  
HETATM  112  H40 UNL     1      -9.723  -3.234   2.806  1.00  0.00           H  
HETATM  113  H41 UNL     1     -10.845  -1.099   0.894  1.00  0.00           H  
HETATM  114  H42 UNL     1     -11.990  -2.180   2.653  1.00  0.00           H  
HETATM  115  H43 UNL     1     -10.913  -3.985   0.155  1.00  0.00           H  
HETATM  116  H44 UNL     1     -10.931  -3.113  -1.776  1.00  0.00           H  
HETATM  117  H45 UNL     1      -8.680  -4.210   0.820  1.00  0.00           H  
HETATM  118  H46 UNL     1      -8.240  -4.824  -1.180  1.00  0.00           H  
HETATM  119  H47 UNL     1      -6.577   0.946   0.553  1.00  0.00           H  
HETATM  120  H48 UNL     1      -7.655   2.316   0.870  1.00  0.00           H  
HETATM  121  H49 UNL     1      -7.514   4.378   1.455  1.00  0.00           H  
HETATM  122  H50 UNL     1      -7.975   6.818   1.155  1.00  0.00           H  
HETATM  123  H51 UNL     1      -6.697   6.261   0.063  1.00  0.00           H  
HETATM  124  H52 UNL     1      -8.526   5.962  -1.532  1.00  0.00           H  
HETATM  125  H53 UNL     1     -10.035   5.680   0.896  1.00  0.00           H  
HETATM  126  H54 UNL     1      -8.779   4.320   2.798  1.00  0.00           H  
HETATM  127  H55 UNL     1     -10.649   4.109  -0.728  1.00  0.00           H  
HETATM  128  H56 UNL     1     -12.339   3.962   0.504  1.00  0.00           H  
HETATM  129  H57 UNL     1     -10.074   1.923  -0.871  1.00  0.00           H  
HETATM  130  H58 UNL     1     -10.913   1.522   1.343  1.00  0.00           H  
HETATM  131  H59 UNL     1      -2.924   0.708   1.708  1.00  0.00           H  
HETATM  132  H60 UNL     1      -4.211  -1.171   2.145  1.00  0.00           H  
HETATM  133  H61 UNL     1      -2.316  -1.866   0.160  1.00  0.00           H  
HETATM  134  H62 UNL     1      -1.310  -2.319   2.133  1.00  0.00           H  
HETATM  135  H63 UNL     1       1.431  -2.991   1.136  1.00  0.00           H  
HETATM  136  H64 UNL     1       1.161  -2.091   2.637  1.00  0.00           H  
HETATM  137  H65 UNL     1       3.371  -1.106   2.571  1.00  0.00           H  
HETATM  138  H66 UNL     1       3.485  -2.875   2.698  1.00  0.00           H  
HETATM  139  H67 UNL     1       4.053  -3.781  -0.701  1.00  0.00           H  
HETATM  140  H68 UNL     1       4.821  -4.212   0.920  1.00  0.00           H  
HETATM  141  H69 UNL     1       3.064  -4.137   0.737  1.00  0.00           H  
HETATM  142  H70 UNL     1       5.784  -2.752   1.779  1.00  0.00           H  
HETATM  143  H71 UNL     1       4.868   0.057   1.821  1.00  0.00           H  
HETATM  144  H72 UNL     1       5.925  -0.826   2.914  1.00  0.00           H  
HETATM  145  H73 UNL     1       7.208   0.851   2.154  1.00  0.00           H  
HETATM  146  H74 UNL     1       6.596   0.929   0.504  1.00  0.00           H  
HETATM  147  H75 UNL     1       8.247  -1.834   2.572  1.00  0.00           H  
HETATM  148  H76 UNL     1       9.835  -1.325   1.996  1.00  0.00           H  
HETATM  149  H77 UNL     1       8.714  -0.174   2.928  1.00  0.00           H  
HETATM  150  H78 UNL     1       8.166   0.768  -0.732  1.00  0.00           H  
HETATM  151  H79 UNL     1      10.139   1.803  -0.489  1.00  0.00           H  
HETATM  152  H80 UNL     1      10.794   0.844   2.319  1.00  0.00           H  
HETATM  153  H81 UNL     1      10.969   2.395   1.511  1.00  0.00           H  
HETATM  154  H82 UNL     1       9.334   1.934   1.972  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3    7   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6    8   71
CONECT    6    7
CONECT    7   81   82
CONECT    8    9
CONECT    9   10   70   83
CONECT   10   11   84   85
CONECT   11   12   68   86
CONECT   12   13   65   87
CONECT   13   14   88   89
CONECT   14   15   90   91
CONECT   15   16   63   92
CONECT   16   17   93   94
CONECT   17   18   61   95
CONECT   18   19
CONECT   19   20   59   96
CONECT   20   21
CONECT   21   22   24   97
CONECT   22   23   98   99
CONECT   23  100
CONECT   24   25   57  101
CONECT   25   26
CONECT   26   27   44  102
CONECT   27   28
CONECT   28   29   31  103
CONECT   29   30  104  105
CONECT   30  106
CONECT   31   32   33  107
CONECT   32  108
CONECT   33   34   44  109
CONECT   34   35
CONECT   35   36   42  110
CONECT   36   37
CONECT   37   38  111  112
CONECT   38   39   40  113
CONECT   39  114
CONECT   40   41   42  115
CONECT   41  116
CONECT   42   43  117
CONECT   43  118
CONECT   44   45  119
CONECT   45   46
CONECT   46   47   55  120
CONECT   47   48
CONECT   48   49   51  121
CONECT   49   50  122  123
CONECT   50  124
CONECT   51   52   53  125
CONECT   52  126
CONECT   53   54   55  127
CONECT   54  128
CONECT   55   56  129
CONECT   56  130
CONECT   57   58   59  131
CONECT   58  132
CONECT   59   60  133
CONECT   60  134
CONECT   61   62  135  136
CONECT   62   63  137  138
CONECT   63   64   65
CONECT   64  139  140  141
CONECT   65   66  142
CONECT   66   67  143  144
CONECT   67   68  145  146
CONECT   68   69   70
CONECT   69  147  148  149
CONECT   70   71  150
CONECT   71   72  151
CONECT   72  152  153  154
END
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SMILES for HMDB0301780 (Uttronin A)

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
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INCHI for HMDB0301780 (Uttronin A)

InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC50H82O22
Average Molecular Weight1035.1729
Monoisotopic Molecular Weight1034.529774308
IUPAC Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number39941-51-0
SMILES
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3
InChI KeyBJNQXJIQCPPOHN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
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
logP-0.32ALOGPS
logP-1.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area335.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity243.11 m³·mol⁻¹ChemAxon
Polarizability110.84 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+297.21332859911
AllCCS[M+H-H2O]+297.83532859911
AllCCS[M+Na]+296.41932859911
AllCCS[M+NH4]+296.60232859911
AllCCS[M-H]-279.45932859911
AllCCS[M+Na-2H]-285.67932859911
AllCCS[M+HCOO]-292.46432859911
DeepCCS[M-2H]-346.34130932474
DeepCCS[M+Na]+320.24230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.5183 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.71 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3847.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid156.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid227.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid642.3 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 Acid840.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)313.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1175.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid711.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2148.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid453.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid549.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate330.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA236.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water100.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 10V, Positive-QTOFsplash10-014i-9203660282-769189275c6032ef49972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 20V, Positive-QTOFsplash10-0170-2223950550-95a226d07265537707042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 40V, Positive-QTOFsplash10-014r-7215930620-9ff2aa60933960c13c6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 10V, Negative-QTOFsplash10-014i-9300220031-745671c65d38c6072c312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 20V, Negative-QTOFsplash10-016r-7901520221-0eec93ad52f3f006dd102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 40V, Negative-QTOFsplash10-016r-6901520100-51e20be7428ca41241702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 10V, Positive-QTOFsplash10-000i-9000200010-0fb05de94cedf5dda8f42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 20V, Positive-QTOFsplash10-00kv-5319310231-169bf36d1e615ddcdc8b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 40V, Positive-QTOFsplash10-0550-7344900124-c6102810e9901dfce4322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 10V, Negative-QTOFsplash10-001i-9000010001-72a0cc52c400be228bb62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 20V, Negative-QTOFsplash10-0a59-9100000028-7f7169a225e9661e58292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Uttronin A 40V, Negative-QTOFsplash10-052f-9002210214-ab3550715d639559fd492021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001353
KNApSAcK IDNot Available
Chemspider ID434972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound496773
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available