Structure database (LMSD)

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LM IDLMST01010242
Common Name8-Dehydrocholesterol
Systematic Namecholesta-5,8-dien-3β-ol
Synonyms8-DHC
Exact Mass
384.3392 (neutral)    Calculate m/z:
FormulaC27H44O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID129846
HMDB IDHMDB0002027
CAYMAN ID25970
InChIKeyVUKORTMHZDZZFR-BXAZICILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,
4)25(22)14-16-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,24
+,26+,27-/m1/s1
SMILESC12CC=C3C[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]
21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
429.73Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.74Molar
Refractivity
119.61