Structure database (LMSD)

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LM IDLMST01010095
Common Name22-dehydrocholesterol
Systematic Namecholesta-5,22E-dien-3β-ol
Synonymscholesta-5,22-dien-3β-ol
Exact Mass
384.3392 (neutral)    Calculate m/z:
FormulaC27H44O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
LIPIDBANK IDSST9089
PubChem CID5283661
InChIKeyUPGTYLFCVNHBTN-OFAYOZIESA-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/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21+,2
2+,23-,24+,25+,26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/CC(C)C)CC[C@@]4([H])[
C@]3([H])CC=C2C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
429.73Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.45Molar
Refractivity
119.47