Structure database (LMSD)

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LM IDLMST01040151
Common Name(3β,24R,24'R)-fucosterol epoxide
Systematic Name24R,28R-epoxystigmast-5-en-3β-ol
Synonyms(24R,24'R)-Fucosterol epoxide;(24R,28R)-Fucosterol epoxide; (24R,28R)-24,28-
epoxystigmast-5-en-3β-ol
Exact Mass
428.3654 (neutral)    Calculate m/z:
FormulaC29H48O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 29:2;O2
PubChem CID440161
KEGG IDC03910
CHEBI ID15577
InChIKeyXUBCLKHKJZCPFZ-UMKPQZCOSA-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
[C@]12([C@]([H])(CC[C@@]3([C@@](CC[C@@]13[H])([H])[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C)C)[C@@]1(C)CC[C@H](O)CC1=CC2)[H]
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StatusActive
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