Structure database (LMSD)

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LM IDLMST05030007
Common Name3a,7b,12a-Trihydroxyoxocholanyl-Glycine
Systematic NameN-(3α,7β,12α-trihydroxy-5β-cholan-24-oyl)-glycine
Synonyms-
Exact Mass
465.3090 (neutral)    Calculate m/z:
FormulaC26H43NO6
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlycine conjugates [ST0503]
PubChem CID44263376
HMDB IDHMDB0000331
InChIKeyRFDAIACWWDREDC-IFZPJRIXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17
,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31
)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
SMILES[C@]12([C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@](
[H])([C@@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
467.38Topological Polar
Surface Area
127.09Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP3.71Molar
Refractivity
125.07