Structure database (LMSD)

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LM IDLMST01030114
Common Name24-epibrassicasterol
Systematic Namecampesta-5,22E-dien-3β-ol
SynonymsPincasterol; Crinosterol
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
LIPIDBANK IDSST9064
PubChem CID5283660
KEGG IDC08813
HMDB IDHMDB0011181
InChIKeyOILXMJHPFNGGTO-SDMVIZLASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
447.03Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.70Molar
Refractivity
124.02