Structure database (LMSD)

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LM IDLMST01040168
Common Name(3β,24S,24'S)-fucosterol epoxide
Systematic Name24S,28S-epoxystigmast-5-en-3β-ol
Synonyms(3β,24S,28S)-fucosterol epoxide
Exact Mass
428.3654 (neutral)    Calculate m/z:
FormulaC29H48O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
PubChem CID191394
InChIKeyXUBCLKHKJZCPFZ-WGLRHWGRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20+,22+,23+,24-,25+,26+,27+,28-,29+/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@]5(O[C@H]5C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
463.40Topological Polar
Surface Area
32.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.02Molar
Refractivity
129.25