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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:14:56 UTC

Update Date

2021-09-26 23:12:34 UTC

HMDB ID

HMDB0256697

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ponasterone A

Description

14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Based on a literature review very few articles have been published on 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ponasterone a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ponasterone A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310091717372D          

 33 36  0  0  0  0            999 V2000
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
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 30 21  1  0  0  0  0
 31 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
M  END

HMDB0256697
     RDKit          3D
Ponasterone A
 77 80  0  0  0  0  0  0  0  0999 V2000
   -8.2012    1.0335   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    0.4134   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8429   -0.4831    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -1.2983    2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -1.1351    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.4479    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -2.4025    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8788   -0.0677   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8130   -0.2198   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310091717372D          

 33 36  0  0  0  0            999 V2000
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 25 22  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256697

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3

> <INCHI_KEY>
PJYYBCXMCWDUAZ-UHFFFAOYSA-N

> <FORMULA>
C27H44O6

> <MOLECULAR_WEIGHT>
464.643

> <EXACT_MASS>
464.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.78015771462222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.080976889666665

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.743303424775707

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.261564175718128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.153288443303487

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
127.03969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256697
     RDKit          3D
Ponasterone A
 77 80  0  0  0  0  0  0  0  0999 V2000
   -8.2012    1.0335   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    0.4134   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    1.3969   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173    0.2670    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.3740   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.4831    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -1.2983    2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -1.1351    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.4479    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -2.4025    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.3365    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.0677   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.2238   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.0989   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.4508   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.2198   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.8785   -1.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -1.1321   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -1.4615   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.9843   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.7272   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -0.5827    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652   -0.2725   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.4788    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    1.7350    0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.5633    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    0.2466   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.4084   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    0.2884    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3511    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.3879    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -0.7869    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.2072    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387    0.2835    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9503    1.8131    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7634    1.5306   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790   -0.5521   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    0.8684   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    2.2723   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048    1.7501   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185    1.2793    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -0.4366    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.3789   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -1.3142   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.5007    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857   -0.7498    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -1.6831    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -2.3725    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.5581    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -2.3931   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.6823    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.8195   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.9742   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.5741   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.1752   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.6867    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.2173   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -1.8419   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    0.1332   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -1.5964   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -1.5684    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    0.2928   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    0.2046    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    2.3930    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    1.5888    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -0.1236    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    1.8284   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    1.0974   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    2.2353   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.3891    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.3277    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    0.3059    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -1.1989    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    0.5240    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -2.9471    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -2.4853   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.4539    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END

HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.566  -4.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.998  -6.808   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   15                                                       
CONECT    7    6   23                                                       
CONECT    8   10   16                                                       
CONECT    9   11   22                                                       
CONECT   10    8   25                                                       
CONECT   11    9   27                                                       
CONECT   12   17   19                                                       
CONECT   13   18   20                                                       
CONECT   14   21   24                                                       
CONECT   15    1    2    6                                                  
CONECT   16    8   17   24                                                  
CONECT   17   12   16   27                                                  
CONECT   18   13   19   24                                                  
CONECT   19   12   18   28                                                  
CONECT   20   13   21   29                                                  
CONECT   21   14   20   30                                                  
CONECT   22    9   25   26                                                  
CONECT   23    7   26   31                                                  
CONECT   24    3   14   16   18                                             
CONECT   25    4   10   22   27                                             
CONECT   26    5   22   23   32                                             
CONECT   27   11   17   25   33                                             
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   23                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0256697
HETATM    1  C1  UNL     1      -8.201   1.034  -0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.911   0.413  -0.784  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.283   1.397  -1.766  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.017   0.267   0.428  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.661  -0.374  -0.021  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.843  -0.483   1.222  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.635  -1.298   2.129  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.495  -1.135   1.107  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.101  -1.448   2.564  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.735  -2.403   0.560  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.508  -0.337   0.411  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.879  -0.068  -1.020  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.553  -0.224  -1.822  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.399   0.099  -0.766  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.306   1.451  -0.470  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.813  -0.220  -0.965  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.321  -0.878  -1.988  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.778  -1.132  -2.059  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.333  -1.461  -3.116  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.595  -0.984  -0.815  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.056  -0.727  -1.208  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.840  -0.583   0.052  1.00  0.00           C  
HETATM   23  O5  UNL     1       8.165  -0.272  -0.305  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.359   0.479   0.981  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.961   1.735   0.731  1.00  0.00           O  
HETATM   26  C20 UNL     1       4.878   0.563   1.128  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.099   0.247  -0.130  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.390   1.408  -1.097  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.659   0.288   0.142  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.190  -0.351   1.417  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.716  -0.388   1.592  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.090  -0.787   0.396  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.172  -2.207   0.088  1.00  0.00           C  
HETATM   34  H1  UNL     1      -8.839   0.284   0.208  1.00  0.00           H  
HETATM   35  H2  UNL     1      -7.950   1.813   0.452  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.763   1.531  -1.114  1.00  0.00           H  
HETATM   37  H4  UNL     1      -7.079  -0.552  -1.302  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.550   0.868  -2.382  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.865   2.272  -1.244  1.00  0.00           H  
HETATM   40  H7  UNL     1      -7.105   1.750  -2.431  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.819   1.279   0.811  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.453  -0.437   1.138  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.318   0.379  -0.759  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.851  -1.314  -0.554  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.837   0.501   1.728  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.186  -0.750   2.701  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.045  -1.683   3.091  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.501  -2.373   2.640  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.669  -0.558   3.018  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.139  -2.393  -0.318  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.488   0.682   0.946  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.546  -0.819  -1.467  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.175   0.974  -1.191  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.530   0.574  -2.605  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.500  -1.175  -2.333  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.219   1.687   0.461  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.659  -1.217  -2.752  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.516  -1.842  -0.147  1.00  0.00           H  
HETATM   59  H26 UNL     1       6.069   0.133  -1.876  1.00  0.00           H  
HETATM   60  H27 UNL     1       6.467  -1.596  -1.762  1.00  0.00           H  
HETATM   61  H28 UNL     1       6.881  -1.568   0.549  1.00  0.00           H  
HETATM   62  H29 UNL     1       8.104   0.293  -1.120  1.00  0.00           H  
HETATM   63  H30 UNL     1       6.766   0.205   2.002  1.00  0.00           H  
HETATM   64  H31 UNL     1       6.504   2.393   1.305  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.605   1.589   1.448  1.00  0.00           H  
HETATM   66  H33 UNL     1       4.542  -0.124   1.956  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.382   1.828  -0.978  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.246   1.097  -2.141  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.654   2.235  -0.898  1.00  0.00           H  
HETATM   70  H37 UNL     1       2.382   1.389   0.246  1.00  0.00           H  
HETATM   71  H38 UNL     1       2.698  -1.328   1.568  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.585   0.306   2.251  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.546  -1.199   2.367  1.00  0.00           H  
HETATM   74  H41 UNL     1       0.308   0.524   2.120  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.474  -2.947   0.566  1.00  0.00           H  
HETATM   76  H43 UNL     1       0.221  -2.485  -0.981  1.00  0.00           H  
HETATM   77  H44 UNL     1       1.210  -2.454   0.470  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7    8   45
CONECT    7   46
CONECT    8    9   10   11
CONECT    9   47   48   49
CONECT   10   50
CONECT   11   12   32   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   32
CONECT   15   56
CONECT   16   17   17   29
CONECT   17   18   57
CONECT   18   19   19   20
CONECT   20   21   27   58
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   23   62
CONECT   24   25   26   63
CONECT   25   64
CONECT   26   27   65   66
CONECT   27   28   29
CONECT   28   67   68   69
CONECT   29   30   70
CONECT   30   31   71   72
CONECT   31   32   73   74
CONECT   32   33
CONECT   33   75   76   77
END

HMDB0256697
     RDKit          3D
Ponasterone A
 77 80  0  0  0  0  0  0  0  0999 V2000
   -8.2012    1.0335   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    0.4134   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    1.3969   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173    0.2670    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.3740   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.4831    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -1.2983    2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -1.1351    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.4479    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -2.4025    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.3365    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.0677   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.2238   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.0989   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.4508   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.2198   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.8785   -1.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -1.1321   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -1.4615   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.9843   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.7272   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -0.5827    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652   -0.2725   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.4788    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    1.7350    0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.5633    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    0.2466   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.4084   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    0.2884    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3511    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.3879    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -0.7869    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.2072    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387    0.2835    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9503    1.8131    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7634    1.5306   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790   -0.5521   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    0.8684   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    2.2723   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048    1.7501   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185    1.2793    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -0.4366    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.3789   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -1.3142   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.5007    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857   -0.7498    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -1.6831    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -2.3725    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.5581    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -2.3931   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.6823    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.8195   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.9742   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.5741   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.1752   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.6867    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.2173   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -1.8419   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    0.1332   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -1.5964   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -1.5684    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    0.2928   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    0.2046    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    2.3930    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    1.5888    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -0.1236    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    1.8284   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    1.0974   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    2.2353   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.3891    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.3277    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    0.3059    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -1.1989    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    0.5240    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -2.9471    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -2.4853   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.4539    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₆

Average Molecular Weight

464.643

Monoisotopic Molecular Weight

464.313789137

IUPAC Name

14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3

InChI Key

PJYYBCXMCWDUAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
22-hydroxysteroid
20-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
Oxosteroid
2-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.14	ALOGPS
logP	2.08	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.04 m³·mol⁻¹	ChemAxon
Polarizability	52.78 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	241.984	30932474
DeepCCS	[M+Na]+	217.162	30932474
AllCCS	[M+H]+	213.9	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ponasterone A	CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4012.6	Standard polar	33892256
Ponasterone A	CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3425.1	Standard non polar	33892256
Ponasterone A	CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4009.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ponasterone A,6TMS,isomer #1	CC(C)CCC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3592.2	Semi standard non polar	33892256
Ponasterone A,6TMS,isomer #1	CC(C)CCC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3614.6	Standard non polar	33892256
Ponasterone A,6TMS,isomer #1	CC(C)CCC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3696.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-2182900000-047cffabb3e71b26d6b2	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ponasterone A 10V, Positive-QTOF	splash10-00mk-0001900000-fda8af8fdf6b01887064	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ponasterone A 20V, Positive-QTOF	splash10-0fi0-7217900000-94dcf4b0878644c8aeae	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ponasterone A 40V, Positive-QTOF	splash10-0adi-9014200000-5f9e69e9f4cb12bb4dc5	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ponasterone A 10V, Negative-QTOF	splash10-03di-0000900000-20f05c67fd9e8c74baed	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ponasterone A 20V, Negative-QTOF	splash10-01ot-1209700000-505af6d1cfa782c40682	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ponasterone A 40V, Negative-QTOF	splash10-046s-3129000000-508dfc01e39a194fcf0c	2018-04-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3680495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4482619

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ponasterone A (HMDB0256697)

MOL for HMDB0256697 (Ponasterone A)

3D MOL for HMDB0256697 (Ponasterone A)

3D SDF for HMDB0256697 (Ponasterone A)

3D-SDF for HMDB0256697 (Ponasterone A)

PDB for HMDB0256697 (Ponasterone A)

3D PDB for HMDB0256697 (Ponasterone A)

SMILES for HMDB0256697 (Ponasterone A)

INCHI for HMDB0256697 (Ponasterone A)

Structure for HMDB0256697 (Ponasterone A)

3D Structure for HMDB0256697 (Ponasterone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra