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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:25:03 UTC

Update Date

2021-09-24 04:25:03 UTC

HMDB ID

HMDB0303759

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hypochoeroside A

Description

Hypochoeroside 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

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


  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

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


  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

$$$$

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

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

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

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
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   -1.2408    0.0585   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₉

Average Molecular Weight

428.4734

Monoisotopic Molecular Weight

428.204632622

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

CPKWYFUGBHLPGR-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides 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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endive (FooDB: FOOD00048)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.43	ALOGPS
logP	-0.67	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.64 m³·mol⁻¹	ChemAxon
Polarizability	44.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	204.33	32859911
AllCCS	[M+H-H2O]+	202.081	32859911
AllCCS	[M+Na]+	206.984	32859911
AllCCS	[M+NH4]+	206.394	32859911
AllCCS	[M-H]-	197.781	32859911
AllCCS	[M+Na-2H]-	198.689	32859911
AllCCS	[M+HCOO]-	199.832	32859911
DeepCCS	[M+H]+	201.055	30932474
DeepCCS	[M-H]-	198.697	30932474
DeepCCS	[M-2H]-	232.504	30932474
DeepCCS	[M+Na]+	207.732	30932474

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 - Hypochoeroside A 10V, Positive-QTOF	splash10-0401-0091600000-f10de2d6056dfa405183	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 20V, Positive-QTOF	splash10-0002-0591000000-1b95bf3ddb715ac7a571	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 40V, Positive-QTOF	splash10-0002-2490000000-523e855cf48f3451097f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 10V, Negative-QTOF	splash10-004i-0283900000-2e2f91f77f2bcc5bc1ff	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 20V, Negative-QTOF	splash10-014j-1191100000-9f0dcd8e24a31aa91fbf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 40V, Negative-QTOF	splash10-0avi-1090000000-bfb9736444e3dff6c75f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 10V, Positive-QTOF	splash10-000t-0090200000-ab7f005f1c85f48046b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 20V, Positive-QTOF	splash10-001i-0090000000-fdd2fd1ae8372b11e698	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 40V, Positive-QTOF	splash10-053s-1190000000-b036497d43896b6ec3ff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 10V, Negative-QTOF	splash10-004i-0000900000-e793d8df01e1735de1f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 20V, Negative-QTOF	splash10-05ot-5195500000-7455b0b88a321ae1c1f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hypochoeroside A 40V, Negative-QTOF	splash10-0a4m-5192000000-52218d9bb9b9bf87f7b7	2021-10-21	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

FDB020710

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Hypochoeroside A (HMDB0303759)

MOL for HMDB0303759 (Hypochoeroside A)

3D MOL for HMDB0303759 (Hypochoeroside A)

3D SDF for HMDB0303759 (Hypochoeroside A)

3D-SDF for HMDB0303759 (Hypochoeroside A)

PDB for HMDB0303759 (Hypochoeroside A)

3D PDB for HMDB0303759 (Hypochoeroside A)

SMILES for HMDB0303759 (Hypochoeroside A)

INCHI for HMDB0303759 (Hypochoeroside A)

Structure for HMDB0303759 (Hypochoeroside A)

3D Structure for HMDB0303759 (Hypochoeroside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra