Structure database (LMSD)

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LM IDLMST05010059
Common Name17-hydroxyandrostane-3-glucuronide
Systematic Name(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-
2,15-dimethyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadecan-5-yl]oxy}oxane-2-
carboxylic acid
Synonyms-
Exact Mass
468.2723 (neutral)    Calculate m/z:
FormulaC25H40O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 19:0;O2;GlcA
PubChem CID53480454
KEGG IDC03033
HMDB IDHMDB0010359
CHEBI ID88730
InChIKeyGYNWSIBKBBWJJW-JRTXBCKMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40O8/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/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18+,19-,20+,21+,23+,24-,25-/m0/s1
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SMILES
O[C@H]1CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](C[C@]3([H])CC[C@]12[H])O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O1)O)O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
446.94Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP3.67Molar
Refractivity
120.51