Structure database (LMSD)

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LM IDLMST05010061
Common Name3-α-hydroxy-5-α-androstane-17-one 3-D-glucuronide
Systematic Name(3S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-
oxotetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadecan-5-yl]oxy}-3,4,5-
trihydroxyoxane-2-carboxylic acid
Synonyms-
Exact Mass
466.2567 (neutral)    Calculate m/z:
FormulaC25H38O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 19:1;O2;GlcA
PubChem CID53480455
KEGG IDC03033
HMDB IDHMDB0010365
InChIKeyVFUIRAVTUVCQTF-YJBBFZLGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H38O8/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/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18?,19-,20+,21?,23-,24-,25-/m0/s1
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SMILES
O([C@@H]1[C@@H](C([C@@H](C(C(=O)O)O1)O)O)O)[C@@H]1CC[C@@]2(C)[C@]([H])(C1)CC[C@@]1([H])[C@]3([H])CCC([C@@]3(C)CC[C@]21[H])=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
444.30Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.59Molar
Refractivity
119.00