Structure Database (LMSD)

Common Name
6-dehydrotestosterone 17-glucosiduronic acid
Systematic Name
3-oxoandrosta-4,6-dien-17β-yl β-D-glucopyranosiduronic acid
Synonyms
  • 6,7-didehydrotestosterone O-glucuronide
  • 6-dehydrotestosterone O-glucuronide
LM ID
LMST05010024
Status
Active
Exact Mass
Calculate m/z
462.22537
Formula
C25H34O8
Abbrev
ST 19:3;O2;GlcA
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

String Representations

InChiKey (Click to copy)
GCIVSXAHMONYLO-HMAFJQTKSA-N
InChi (Click to copy)
InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3([C@]([C@@]12C)([H])CC[C@]1(C)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O2)CC[C@@]31[H])[H]

References

Other Databases

HMDB ID
HMDB0010337
CHEBI ID
32709
PubChem CID
5460852

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 439.02
Topological Polar Surface Area 135.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.29
Molar Refractivity 118.88

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Updated at
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