Structure database (LMSD)

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LM IDLMST05010063
Common NameCholestane-3,7,12,25-tetrol-3-glucuronide
Systematic Name(2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-
methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadecan-
5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms-
Exact Mass
612.3873 (neutral)    Calculate m/z:
FormulaC33H56O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 27:0;O4;GlcA
PubChem CID42622727
KEGG IDC03033
HMDB IDHMDB0010355
InChIKeyFHOADKVSESICIH-YQDZQFSMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17?,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28+,30-,32+,33-/m1/s1
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SMILES
O[C@@H]1CC2[C@@]3(C)CCC(CC3CC(C2C2CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@]21C)O)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 Atoms43Rings5Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
602.92Topological Polar
Surface Area
179.21Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP5.02Molar
Refractivity
161.11