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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 17:02:34 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010327

Secondary Accession Numbers

HMDB10327

Metabolite Identification

Common Name

Dehydroisoandrosterone 3-glucuronide

Description

Dehydroisoandrosterone 3-glucuronide is a natural human metabolite of Dehydroisoandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv0541 02241200502D          

 33 37  0  0  1  0            999 V2000
   21.7890   -3.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3029   -6.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8740   -6.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3093   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8836   -4.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4515   -5.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4419   -7.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7322   -6.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3233   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0376   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7522   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7522   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5725   -5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3233   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0376   -3.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5328   -5.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0510   -6.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5659   -6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8079   -5.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5328   -4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0143   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3101   -6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7522   -3.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5788   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7942   -6.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259   -5.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0189   -6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5901   -6.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5932   -5.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8804   -5.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1644   -5.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1611   -6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451   -6.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 27  1  0  0  0  0
 28  2  1  6  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
 29  4  1  1  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
M  END

HMDB0010327
     RDKit          3D
Dehydroisoandrosterone 3-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
   -4.4663    1.1440    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    0.6846    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    1.5418   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.5963   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    0.4517   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.8366   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -1.6977    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.8524    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -0.9740   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.2095   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.0162   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.0604   -1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.2059   -0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6732    1.3157   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    1.3306   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    0.9496   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.6733   -2.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    0.9337   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    0.5970    1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6005    1.3487    2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -0.8110    1.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6656   -1.7474    1.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -1.0253    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8932   -2.0756    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    1.1788   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    1.4699   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    0.2630   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    0.1662   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -0.7357    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.5160    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.9220    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455    0.4199    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3258    1.1779    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    1.4483    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    0.4534    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    2.0983    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    2.5666   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    1.0900   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    2.5275   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    1.8075   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7042    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.3797   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -1.2081    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -2.6797    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -2.7307    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -1.3832   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -2.0924   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.2854    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4448    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    2.4153    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    0.0947   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402    0.5553    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.7329    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -1.0041    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -2.6219    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -1.3446   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.6856   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.0530   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.8196   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.3352   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.6044    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.0637   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.1351   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -0.6440   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -0.9644   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -2.6145    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.3881    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -0.8017    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415   -1.5666    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29  2  1  0
 32  2  1  0
 27  5  1  0
 27  9  1  0
 23 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  1
 15 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 21 54  1  1
 22 55  1  0
 23 56  1  6
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
M  END


  Mrv0541 02241200502D          

 33 37  0  0  1  0            999 V2000
   21.7890   -3.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3029   -6.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8740   -6.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3093   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8836   -4.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4515   -5.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4419   -7.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7322   -6.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3233   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0376   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7522   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7522   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5725   -5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3233   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0376   -3.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5328   -5.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0510   -6.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5659   -6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8079   -5.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5328   -4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0143   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3101   -6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7522   -3.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5788   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7942   -6.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259   -5.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0189   -6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5901   -6.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5932   -5.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8804   -5.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1644   -5.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1611   -6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451   -6.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 27  1  0  0  0  0
 28  2  1  6  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
 29  4  1  1  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0010327

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CC(CCC34C)O[C@@H]3OC([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14?,15?,16?,18-,19-,20+,21?,23+,24?,25?/m0/s1

> <INCHI_KEY>
GLONBVCUAVPJFV-CLIRWHJISA-N

> <FORMULA>
C25H36O8

> <MOLECULAR_WEIGHT>
464.5485

> <EXACT_MASS>
464.241018128

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.907367106570675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9111439476666658

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603500497686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.432307689263852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864993700354454

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
116.93959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010327
     RDKit          3D
Dehydroisoandrosterone 3-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
   -4.4663    1.1440    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    0.6846    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    1.5418   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.5963   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    0.4517   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.8366   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -1.6977    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.8524    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -0.9740   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.2095   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.0162   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.0604   -1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.2059   -0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6732    1.3157   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    1.3306   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    0.9496   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.6733   -2.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    0.9337   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    0.5970    1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6005    1.3487    2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -0.8110    1.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6656   -1.7474    1.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -1.0253    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8932   -2.0756    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    1.1788   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    1.4699   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    0.2630   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    0.1662   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -0.7357    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.5160    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.9220    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455    0.4199    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3258    1.1779    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    1.4483    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    0.4534    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    2.0983    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    2.5666   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    1.0900   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    2.5275   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    1.8075   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7042    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.3797   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -1.2081    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -2.6797    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -2.7307    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -1.3832   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -2.0924   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.2854    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4448    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    2.4153    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    0.0947   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402    0.5553    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.7329    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -1.0041    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -2.6219    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -1.3446   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.6856   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.0530   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.8196   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.3352   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.6044    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.0637   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.1351   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -0.6440   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -0.9644   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -2.6145    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.3881    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -0.8017    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415   -1.5666    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29  2  1  0
 32  2  1  0
 27  5  1  0
 27  9  1  0
 23 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  1
 15 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 21 54  1  1
 22 55  1  0
 23 56  1  6
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  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  O   UNK     0      40.673  -6.004   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.432 -12.638   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.765 -12.627   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.444  -9.558   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.783  -8.007   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.109  -9.537   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.092 -14.157   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.767 -11.842   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      36.070  -9.477   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.404 -10.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.737  -9.477   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.737  -7.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.669 -10.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.070  -7.937   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.404  -7.167   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.195  -9.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.429 -11.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.656 -11.862   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.241  -9.389   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.195  -7.468   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.093  -8.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.046 -12.664   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.737  -6.397   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.680  -8.718   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.216 -12.708   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.782 -10.202   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.769 -11.873   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.102 -11.863   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.107 -10.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.777  -9.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.440 -10.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.434 -11.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.098 -12.617   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2   27   28                                                       
CONECT    3   28   32                                                       
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   10   13   14                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   15   20   23                                             
CONECT   13    9   18   19   24                                             
CONECT   14    9   15                                                       
CONECT   15   12   14                                                       
CONECT   16   11   21                                                       
CONECT   17   10   22                                                       
CONECT   18   13   22   25                                                  
CONECT   19   13   26                                                       
CONECT   20    1   12   21                                                  
CONECT   21   16   20                                                       
CONECT   22   17   18                                                       
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   18   27                                                       
CONECT   26   19   27                                                       
CONECT   27    2   25   26                                                  
CONECT   28    2    3   29                                                  
CONECT   29    4   28   30                                                  
CONECT   30    5   29   31                                                  
CONECT   31    6   30   32                                                  
CONECT   32    3   31   33                                                  
CONECT   33    7    8   32                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0010327
HETATM    1  C1  UNL     1      -4.466   1.144   1.874  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.001   0.685   0.569  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.628   1.542  -0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.153   1.596  -0.729  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.390   0.452  -0.163  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.115  -0.837  -0.065  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.337  -1.698   0.939  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.980  -1.852   0.325  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.455  -0.974  -0.531  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.926  -1.209  -1.105  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.724   0.016  -0.854  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.050  -0.060  -1.178  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.927   0.206  -0.144  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.673   1.316  -0.519  1.00  0.00           O  
HETATM   15  C13 UNL     1       5.953   1.331  -0.026  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.975   0.950  -1.058  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.592   0.673  -2.201  1.00  0.00           O  
HETATM   18  O4  UNL     1       8.299   0.934  -0.649  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.133   0.597   1.262  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.600   1.349   2.313  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.636  -0.811   1.264  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.666  -1.747   1.314  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.773  -1.025   0.066  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.893  -2.076   0.370  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.049   1.179  -1.598  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.229   1.470  -0.854  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.136   0.263  -0.989  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.553   0.166  -2.443  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.547  -0.736   0.194  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.143  -1.516   1.296  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.560  -0.922   1.350  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.445   0.420   0.717  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.326   1.178   0.373  1.00  0.00           O  
HETATM   34  H1  UNL     1      -5.296   1.448   2.577  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.838   0.453   2.424  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.881   2.098   1.734  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.061   2.567  -0.443  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.064   1.090  -1.507  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.800   2.528  -0.195  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.915   1.808  -1.808  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.022   0.704   0.875  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.961  -1.380  -1.046  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.196  -1.208   1.899  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.836  -2.680   1.069  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.409  -2.731   0.602  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.729  -1.383  -2.204  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.329  -2.092  -0.614  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.640   0.285   0.219  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.446   0.445   0.810  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.187   2.415   0.198  1.00  0.00           H  
HETATM   51  H18 UNL     1       8.855   0.095  -0.715  1.00  0.00           H  
HETATM   52  H19 UNL     1       7.240   0.555   1.462  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.508   0.733   3.081  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.994  -1.004   2.173  1.00  0.00           H  
HETATM   55  H22 UNL     1       6.327  -2.622   0.963  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.318  -1.345  -0.841  1.00  0.00           H  
HETATM   57  H24 UNL     1       3.768  -2.686  -0.396  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.731   2.053  -1.625  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.783   0.820  -2.602  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.783   2.335  -1.254  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.045   1.604   0.215  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.631  -0.064  -2.567  1.00  0.00           H  
HETATM   63  H30 UNL     1      -1.372   1.135  -2.961  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.009  -0.644  -2.984  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.150  -0.964  -0.736  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.244  -2.614   1.061  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.700  -1.388   2.280  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.896  -0.802   2.392  1.00  0.00           H  
HETATM   69  H36 UNL     1      -7.241  -1.567   0.741  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   29   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   27   41
CONECT    6    7   29   42
CONECT    7    8   43   44
CONECT    8    9    9   45
CONECT    9   10   27
CONECT   10   11   46   47
CONECT   11   12   25   48
CONECT   12   13
CONECT   13   14   23   49
CONECT   14   15
CONECT   15   16   19   50
CONECT   16   17   17   18
CONECT   18   51
CONECT   19   20   21   52
CONECT   20   53
CONECT   21   22   23   54
CONECT   22   55
CONECT   23   24   56
CONECT   24   57
CONECT   25   26   58   59
CONECT   26   27   60   61
CONECT   27   28
CONECT   28   62   63   64
CONECT   29   30   65
CONECT   30   31   66   67
CONECT   31   32   68   69
CONECT   32   33   33
END

HMDB0010327
     RDKit          3D
Dehydroisoandrosterone 3-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
   -4.4663    1.1440    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    0.6846    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    1.5418   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.5963   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    0.4517   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.8366   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -1.6977    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.8524    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -0.9740   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.2095   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.0162   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.0604   -1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.2059   -0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6732    1.3157   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    1.3306   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    0.9496   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.6733   -2.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    0.9337   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    0.5970    1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6005    1.3487    2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -0.8110    1.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6656   -1.7474    1.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -1.0253    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8932   -2.0756    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    1.1788   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    1.4699   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    0.2630   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    0.1662   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -0.7357    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.5160    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.9220    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455    0.4199    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3258    1.1779    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    1.4483    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    0.4534    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    2.0983    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    2.5666   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    1.0900   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    2.5275   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    1.8075   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7042    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.3797   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -1.2081    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -2.6797    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -2.7307    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -1.3832   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -2.0924   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.2854    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4448    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    2.4153    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    0.0947   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402    0.5553    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.7329    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -1.0041    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -2.6219    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -1.3446   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -2.6856   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.0530   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.8196   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.3352   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.6044    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.0637   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.1351   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -0.6440   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -0.9644   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -2.6145    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.3881    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -0.8017    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415   -1.5666    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29  2  1  0
 32  2  1  0
 27  5  1  0
 27  9  1  0
 23 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  1
 15 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 21 54  1  1
 22 55  1  0
 23 56  1  6
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₈

Average Molecular Weight

464.5485

Monoisotopic Molecular Weight

464.241018128

IUPAC Name

(3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(CCC34C)O[C@@H]3OC([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C1CCC2=O

InChI Identifier

InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14?,15?,16?,18-,19-,20+,21?,23+,24?,25?/m0/s1

InChI Key

GLONBVCUAVPJFV-CLIRWHJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Androstane-skeleton
17-oxosteroid
Oxosteroid
Delta-5-steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	2.09	ALOGPS
logP	1.91	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.94 m³·mol⁻¹	ChemAxon
Polarizability	49.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	200.629	31661259
DarkChem	[M-H]-	192.006	31661259
DeepCCS	[M-2H]-	242.635	30932474
DeepCCS	[M+Na]+	218.997	30932474
AllCCS	[M+H]+	213.6	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	204.6	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydroisoandrosterone 3-glucuronide	CC12CCC3C(CC=C4CC(CCC34C)O[C@@H]3OC([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C1CCC2=O	3198.1	Standard polar	33892256
Dehydroisoandrosterone 3-glucuronide	CC12CCC3C(CC=C4CC(CCC34C)O[C@@H]3OC([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C1CCC2=O	3716.1	Standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide	CC12CCC3C(CC=C4CC(CCC34C)O[C@@H]3OC([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C1CCC2=O	4038.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydroisoandrosterone 3-glucuronide,1TMS,isomer #1	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CCC43C)C1CCC2=O	3927.1	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TMS,isomer #2	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	3943.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TMS,isomer #3	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3944.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TMS,isomer #4	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CCC43C)C1CCC2=O	3873.3	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TMS,isomer #5	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3834.6	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #1	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CCC43C)C1CCC2=O	3894.3	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #10	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3767.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #2	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	3960.1	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #3	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3961.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #4	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3825.6	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #5	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	3893.2	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #6	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3951.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #7	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3825.9	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #8	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3895.6	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TMS,isomer #9	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3822.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #1	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	3913.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #10	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3752.9	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #2	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3918.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #3	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3754.6	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #4	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3960.5	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #5	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3834.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #6	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3826.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #7	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3913.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #8	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3750.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TMS,isomer #9	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3814.1	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,4TMS,isomer #1	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CCC43C)C1CCC2=O	3917.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,4TMS,isomer #2	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3761.2	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,4TMS,isomer #3	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3746.5	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,4TMS,isomer #4	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3800.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,4TMS,isomer #5	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3737.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,5TMS,isomer #1	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3741.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,5TMS,isomer #1	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	3717.5	Standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,5TMS,isomer #1	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12	4265.6	Standard polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TBDMS,isomer #1	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CCC43C)C1CCC2=O	4159.5	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TBDMS,isomer #2	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	4187.6	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TBDMS,isomer #3	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	4179.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TBDMS,isomer #4	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CCC43C)C1CCC2=O	4134.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,1TBDMS,isomer #5	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4066.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #1	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CCC43C)C1CCC2=O	4353.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #10	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4237.5	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #2	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	4387.9	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #3	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	4389.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #4	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4262.9	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #5	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	4356.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #6	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	4388.2	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #7	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4275.1	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #8	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	4351.6	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,2TBDMS,isomer #9	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4268.7	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #1	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CCC43C)C1CCC2=O	4539.0	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #10	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4415.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #2	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	4542.3	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #3	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4417.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #4	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	4558.9	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #5	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4435.4	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #6	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4442.8	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #7	CC12CCC3C(CC=C4CC(O[C@@H]5OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	4536.5	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #8	CC12CCC(O[C@@H]3OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4408.5	Semi standard non polar	33892256
Dehydroisoandrosterone 3-glucuronide,3TBDMS,isomer #9	CC12CCC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12	4441.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisoandrosterone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002s-5264900000-e350fddca64a2b86632b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisoandrosterone 3-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3117019000-d73bbab241b09ed812af	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisoandrosterone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroisoandrosterone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dehydroisoandrosterone 3-glucuronide 10V, Positive-QTOF	splash10-00rj-0190600000-5a501cb9f2f64d24a28b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 20V, Positive-QTOF	splash10-0079-0290000000-de6f2a0f1b8c12b6ab98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 40V, Positive-QTOF	splash10-00rl-0490000000-d30c89e988b3cafb1d50	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 10V, Negative-QTOF	splash10-03y0-1260900000-ad0963b4f8cf5df4a6fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 20V, Negative-QTOF	splash10-000i-1290200000-e4a4467f431a4e95469b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 40V, Negative-QTOF	splash10-000i-4190000000-b0f801fe14114db9c2e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-8a77f241af19a92a25b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 20V, Negative-QTOF	splash10-03fr-7431900000-6eee904a4db73d6b4252	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 40V, Negative-QTOF	splash10-0a4u-9042100000-6f4ccf11f639cff7791f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 10V, Positive-QTOF	splash10-014i-0010900000-9129baea57203cbc9d5d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 20V, Positive-QTOF	splash10-0f6t-1591400000-aa6128d3cd689441fc36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroisoandrosterone 3-glucuronide 40V, Positive-QTOF	splash10-0a4m-4903100000-2b5dbaebf2add5771620	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB027479

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480448

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

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Enzyme Details

5. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

6. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

7. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

8. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

9. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

10. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for Dehydroisoandrosterone 3-glucuronide (HMDB0010327)

MOL for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

3D MOL for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

3D SDF for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

3D-SDF for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

PDB for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

3D PDB for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

SMILES for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

INCHI for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

Structure for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

3D Structure for HMDB0010327 (Dehydroisoandrosterone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes