Structure database (LMSD)

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LM IDLMST01050018
Common Name24-isopropenyl-22E-dehydrocholesterol
Systematic Name24-isopropenyl-cholesta-5,22E-dien-3β-ol
Synonyms-
Exact Mass
424.3705 (neutral)    Calculate m/z:
FormulaC30H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassC24-propyl sterols and derivatives [ST0105]
PubChem CID14325672
InChIKeyBALNAVKTUKBYSD-KVNPXXKRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-
16-29(22,6)28(25)15-17-30(26,27)7/h8-10,20-21,23-28,31H,1,11-18H2,2-7H3/b10-8+/t
21-,23+,24?,25+,26-,27+,28+,29+,30-/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)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 Atoms31Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
478.99Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.25Molar
Refractivity
133.16