Structure database (LMSD)

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LM IDLMST04020001
Common Name-
Systematic Name3α,7α,12α-trihydroxy-27-nor-5β-cholestan-24-one
Synonyms-
Exact Mass
420.3240 (neutral)    Calculate m/z:
FormulaC26H44O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC26 bile acids, alcohols, and derivatives [ST0402]
AbbrevST 26:1;O4
LIPIDBANK IDBBA0318
PubChem CID3247062
InChIKeyAAOYRDOLIWFRIW-MKRBMIMYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
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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)CC)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
441.44Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.20Molar
Refractivity
119.24