Structure database (LMSD)

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LM IDLMST04030035
Common Name-
Systematic Name5β-Cholestane-3α,7α,12α-triol
Synonyms-
Exact Mass
420.3603 (neutral)    Calculate m/z:
FormulaC27H48O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0347
PubChem CID160520
KEGG IDC05454
HMDB IDHMDB0001457
CHEBI ID16496
SWISSLIPIDS IDSLM:000000428
InChIKeyRIVQQZVHIVNQFH-XJZYBRFWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)1
2-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,
22+,23-,24+,25+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([
H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
452.59Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.27Molar
Refractivity
123.39