Structure database (LMSD)

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LM IDLMST05010064
Common NameDehydroisoandrosterone 3-glucuronide
Systematic Name-
Synonyms(3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0ω{2,7}.0ω{11,
15}]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Exact Mass
464.2410 (neutral)    Calculate m/z:
FormulaC25H36O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 19:2;O2;GlcA
PubChem CID53480448
KEGG IDC03033
HMDB IDHMDB0010327
InChIKeyGLONBVCUAVPJFV-CLIRWHJISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
441.66Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.51Molar
Refractivity
118.97