Structure database (LMSD)

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LM IDLMST04060011
Common Name-
Systematic Name24-Nor-5β-cholane-3α,12α,23-triol
Synonyms-
Exact Mass
364.2977 (neutral)    Calculate m/z:
FormulaC23H40O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC23 bile acids, alcohols, and derivatives [ST0406]
AbbrevST 23:0;O3
LIPIDBANK IDBBA0502
PubChem CID5284306
InChIKeyJWKNPWJGFZVWMB-XQNRYLPDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H40O3/c1-14(9-11-24)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)13-21(26)23(18,19)3/h14-21,24-26H,4-13H2,1-3H3/t14-,15-,16-,17+,18-,19+,20+,21+,22+,23-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCO)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
383.39Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP4.85Molar
Refractivity
104.99