Structure database (LMSD)

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LM IDLMST04030109
Common Name-
Systematic Name5β-Cholestane-3α,7α-diol
Synonyms-
Exact Mass
404.3654 (neutral)    Calculate m/z:
FormulaC27H48O2
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0435
PubChem CID3080603
KEGG IDC05452
HMDB IDHMDB0006893
CHEBI ID28047
InChIKeyAPYVEUGLZHAHDJ-TVRYRFOISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,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(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
443.80Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.01Molar
Refractivity
121.49