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Showing metabocard for Hypochoeroside A (HMDB0303759)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:25:03 UTC
Update Date2021-09-24 04:25:03 UTC
HMDB IDHMDB0303759
Secondary Accession NumbersNone
Metabolite Identification
Common NameHypochoeroside A
DescriptionHypochoeroside a belongs to germacranolides and derivatives class of compounds. Those are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Hypochoeroside a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hypochoeroside a can be found in endive, which makes hypochoeroside a a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303759 (Hypochoeroside A)

  Mrv0541 02241208412D          

 30 32  0  0  0  0            999 V2000
   -3.4079    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -1.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    2.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303759 (Hypochoeroside A)

HMDB0303759
     RDKit          3D
Hypochoeroside A
 62 64  0  0  0  0  0  0  0  0999 V2000
   -0.2607   -2.1383   -2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.4158   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -2.1264   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.5161   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2696    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -2.2506    1.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    0.0381    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719    0.1382    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    1.1165    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    1.1612    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.1787    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    2.8551    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    3.3792    2.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    2.8206    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    4.0740    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    1.5836    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.4938   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    0.9014   -0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.1567   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.4991   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -1.6045   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.4629   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.9115   -2.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -1.3009    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -2.3379    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.0227    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.7009    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.9557    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.7403   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    0.0585   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.4546   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.7526   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -2.7982   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -3.2150   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.5743   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -2.1977   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.3483    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.8539    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205    0.8395    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    0.6443    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.8239    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    2.0605    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.2206    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.7861   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    4.4091   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    4.8823    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    3.8961    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    1.9119   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -0.3429    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -0.5986    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -2.2559   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -3.3672   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.8269   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.1474   -3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -1.4139    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -2.0065    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.1165    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    1.6372    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.6418    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.6441   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    0.4929   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.4860   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30  2  1  0
 16 10  1  0
 28 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
M  END
Download

3D SDF for HMDB0303759 (Hypochoeroside A)

  Mrv0541 02241208412D          

 30 32  0  0  0  0            999 V2000
   -3.4079    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -1.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -2.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    2.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303759

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(OC1=O)\C=C(C)\C(O)C\C=C(C)\CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+

> <INCHI_KEY>
CPKWYFUGBHLPGR-SXFWLWNESA-N

> <FORMULA>
C21H32O9

> <MOLECULAR_WEIGHT>
428.4734

> <EXACT_MASS>
428.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.03325804278454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.672296570333333

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183271638278487

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20858421639371

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835441640924

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
105.64249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303759 (Hypochoeroside A)

HMDB0303759
     RDKit          3D
Hypochoeroside A
 62 64  0  0  0  0  0  0  0  0999 V2000
   -0.2607   -2.1383   -2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.4158   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -2.1264   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.5161   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2696    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -2.2506    1.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    0.0381    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719    0.1382    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    1.1165    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    1.1612    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.1787    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    2.8551    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    3.3792    2.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    2.8206    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    4.0740    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    1.5836    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.4938   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    0.9014   -0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.1567   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.4991   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -1.6045   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.4629   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.9115   -2.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -1.3009    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -2.3379    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.0227    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.7009    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.9557    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.7403   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    0.0585   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.4546   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -2.7526   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -2.7982   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -3.2150   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.5743   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -2.1977   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.3483    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.8539    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205    0.8395    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    0.6443    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.8239    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    2.0605    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.2206    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.7861   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    4.4091   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    4.8823    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    3.8961    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    1.9119   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -0.3429    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -0.5986    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -2.2559   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -3.3672   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.8269   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.1474   -3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -1.4139    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -2.0065    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.1165    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    1.6372    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.6418    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.6441   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    0.4929   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.4860   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30  2  1  0
 16 10  1  0
 28 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
M  END
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PDB for HMDB0303759 (Hypochoeroside 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      -6.361   0.293   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.361  -1.248   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.029  -2.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.698  -1.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.698   0.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.029   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.365  -2.019   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.035  -1.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.035   0.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.365   1.061   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.047  -3.521   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.521  -3.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.100  -2.283   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.609  -0.796   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.697  -2.019   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.029  -3.560   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.249  -5.018   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.608  -1.967   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.300   1.061   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.358   1.163   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.693   0.393   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.026   1.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.029   2.707   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.693   3.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.358   2.704   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.025   3.475   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.693   5.018   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.361   3.480   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.361   0.393   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.697   1.166   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    7                                                       
CONECT    5    6   10   14                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   19                                                  
CONECT   10    5    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    8   12   18                                                  
CONECT   14    5                                                            
CONECT   15    2                                                            
CONECT   16    3                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19    9   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END
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3D PDB for HMDB0303759 (Hypochoeroside A)

COMPND    HMDB0303759
HETATM    1  C1  UNL     1      -0.261  -2.138  -2.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.361  -1.416  -1.748  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.370  -2.126  -1.259  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.522  -1.516  -0.544  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.215  -1.270   0.928  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.837  -2.251   1.723  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.786   0.038   1.345  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.272   0.138   1.441  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.067   1.117   1.636  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.581   1.161   1.583  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.113   2.179   2.442  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.031   2.855   1.908  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.918   3.379   2.550  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.244   2.821   0.423  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.978   4.074   0.019  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.087   1.584   0.240  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.369   0.494  -0.502  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.903   0.901  -0.966  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.923   0.157  -0.415  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.686  -0.499  -1.411  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.225  -1.604  -0.781  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.030  -2.463  -1.762  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.216  -2.912  -2.800  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.048  -1.301   0.409  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.840  -2.338   1.349  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.876   0.023   1.031  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.108   0.701   1.177  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.932   0.956   0.365  1.00  0.00           C  
HETATM   29  O9  UNL     1       3.632   1.740  -0.581  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.241   0.059  -1.653  1.00  0.00           C  
HETATM   31  H1  UNL     1       0.378  -1.455  -3.041  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.322  -2.753  -1.721  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.769  -2.798  -3.204  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.386  -3.215  -1.370  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.880  -0.574  -1.040  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.396  -2.198  -0.574  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.136  -1.348   1.151  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.279  -1.854   2.501  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.620   0.840   0.632  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.551   0.644   2.392  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.771  -0.824   1.320  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.556   2.060   1.938  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.123   0.221   1.949  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.727   2.786  -0.064  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.717   4.409  -0.988  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.754   4.882   0.745  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.085   3.896   0.097  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.984   1.912  -0.350  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.173  -0.343   0.210  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.486  -0.599   0.276  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.348  -2.256  -0.493  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.372  -3.367  -1.220  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.856  -1.827  -2.123  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.952  -2.147  -3.341  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.134  -1.414   0.119  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.973  -2.006   2.276  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.515  -0.117   2.093  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.860   1.637   1.429  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.480   1.642   1.104  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.778   2.644  -0.206  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.245   0.493  -1.615  1.00  0.00           H  
HETATM   62  H32 UNL     1      -0.764   0.486  -2.583  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   30
CONECT    3    4   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38
CONECT    7    8    9    9
CONECT    8   39   40   41
CONECT    9   10   42
CONECT   10   11   16   43
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   16   44
CONECT   15   45   46   47
CONECT   16   17   48
CONECT   17   18   30   49
CONECT   18   19
CONECT   19   20   28   50
CONECT   20   21
CONECT   21   22   24   51
CONECT   22   23   52   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   59
CONECT   29   60
CONECT   30   61   62
END
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SMILES for HMDB0303759 (Hypochoeroside A)

CC1C2C(OC1=O)\C=C(C)\C(O)C\C=C(C)\CC2OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0303759 (Hypochoeroside A)

InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H32O9
Average Molecular Weight428.4734
Monoisotopic Molecular Weight428.204632622
IUPAC Name9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
Traditional Name9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
CAS Registry NumberNot Available
SMILES
CC1C2C(OC1=O)\C=C(C)\C(O)C\C=C(C)\CC2OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+
InChI KeyCPKWYFUGBHLPGR-SXFWLWNESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentGermacranolides and derivatives
Alternative Parents
Substituents
  • Germacranolide
  • Terpene glycoside
  • Germacrane sesquiterpenoid
  • Sesquiterpenoid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Gamma butyrolactone
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
Predicted Chromatographic Properties
Spectra
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 IDFDB020710
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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