Structure database (LMSD)

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LM IDLMST01050011
Common NameOphirasterol
Systematic Name(22E,24R)-24-(1-Buten-2-yl)-cholesta-5,22-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 CID21589230
InChIKeySTYBCRIYKHUQIP-XGWSJNJFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H50O/c1-8-21(4)25(20(2)3)11-9-22(5)27-13-14-28-26-12-10-23-19-24(32)
15-17-30(23,6)29(26)16-18-31(27,28)7/h9-11,20,22,24-29,32H,4,8,12-19H2,1-3,5-7H3
/b11-9+/t22-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C(CC)=C)C(C)C)C
C[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 Bonds6
 van der Waals
Molecular Volume
496.29Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.64Molar
Refractivity
137.77