Structure database (LMSD)

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LM IDLMST01050016
Common Name25-Methyl-24-isopropenyl-22E-dehydrocholesterol
Systematic Name25-Methyl-24-isopropenyl-cholesta-5,22E-dien-3β-ol
Synonyms-
Exact Mass
438.3862 (neutral)    Calculate m/z:
FormulaC31H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassC24-propyl sterols and derivatives [ST0105]
PubChem CID52931411
InChIKeyXKEISTFYSMCXHM-OFRXCCBTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H50O/c1-20(2)25(29(4,5)6)12-9-21(3)26-13-14-27-24-11-10-22-19-23(32)
15-17-30(22,7)28(24)16-18-31(26,27)8/h9-10,12,21,23-28,32H,1,11,13-19H2,2-8H3/b1
2-9+/t21-,23+,24+,25?,26-,27+,28+,30+,31-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(C(=C)C)C(C)(C)C)CC[
C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
StatusActive
ReferencesOphirasterol, a new C31 sterol from the marine sponge Topsentia ophiraphidites
G.J. Calderon et al. Steroids Volume 69, Issue 2, February 2004, Pages 93-100
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
496.29Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.64Molar
Refractivity
137.77