Structure database (LMSD)

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LM IDLMST01010197
Common Name4α-methylcholest-8-en-3β-ol
Systematic Name4α-methyl-5α-cholest-8-en-3β-ol
Synonyms4α-Methylcholesta-8-en-3β-ol
Exact Mass
400.3705 (neutral)    Calculate m/z:
FormulaC28H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 28:1;O
PubChem CID6452640
KEGG IDC05110
HMDB IDHMDB0062394
CHEBI ID87051
SWISSLIPIDS IDSLM:000489961
InChIKeySCEZIHJVTBQOLS-YIJYGBTNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1
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SMILES
C1C[C@H](O)[C@@H](C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)C)CC[C@]13[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
449.67Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.07Molar
Refractivity
124.18