Structure database (LMSD)

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LM IDLMST04030136
Common Name-
Systematic Name3α,12α-Dihydroxy-5β-cholestan-7-one
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:1;O3
LIPIDBANK IDBBA0465
PubChem CID5284289
InChIKeyQPBQHJHJWKEDIJ-VXDUQTSPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-22,24-25,28,30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,24+,25+,26+,27-/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)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.19Molar
Refractivity
121.88