Structure database (LMSD)

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LM IDLMST01010014
Common Name4β-hydroxy-cholesterol
Systematic Namecholest-5-en-3β,4β-diol
Synonyms-
Exact Mass
402.3498 (neutral)    Calculate m/z:
FormulaC27H46O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID3247060
HMDB IDHMDB0013643
CHEBI ID85778
SWISSLIPIDS IDSLM:000485335
CAYMAN ID19518
InChIKeyCZDKQKOAHAICSF-JSAMMMMSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1
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SMILES
[C@]12(CC=C3[C@@H](O)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
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MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
441.16Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.93Molar
Refractivity
121.47