Structure database (LMSD)

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LM IDLMST04030107
Common Name7α,25-dihydroxycholestenone
Systematic Name7α,25-Dihydroxycholest-4-en-3-one
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:2;O3
LIPIDBANK IDBBA0433
PubChem CID5284267
KEGG IDC17332
HMDB IDHMDB0060425
CHEBI ID81013
SWISSLIPIDS IDSLM:000501050
InChIKeyPOUKDTOWHPHYQU-HENOKILYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.26Molar
Refractivity
121.93