Structure database (LMSD)

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LM IDLMST04030123
Common Name7α-Hydroxy-4-cholesten-3-one
Systematic Name7α-Hydroxycholest-4-en-3-one
Synonyms-
Exact Mass
400.3341 (neutral)    Calculate m/z:
FormulaC27H44O2
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0449
PubChem CID123743
KEGG IDC05455
HMDB IDHMDB0001993
CHEBI ID17899
SWISSLIPIDS IDSLM:000485649
CAYMAN ID25442
InChIKeyIOIZWEJGGCZDOL-RQDYSCIWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-1
1-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23
+,24-,25+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]
3([H])[C@H](O)CC2=CC(=O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
438.52Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.85Molar
Refractivity
119.95