Structure Database (LMSD)

Common Name
24-epibrassicasterol
Systematic Name
campesta-5,22E-dien-3β-ol
Synonyms
  • Pincasterol
  • Crinosterol
LM ID
LMST01030114
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Sum Composition
ST 28:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
OILXMJHPFNGGTO-SDMVIZLASA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

KEGG ID
C08813
HMDB ID
HMDB0011181
CHEBI ID
155905
LIPIDBANK ID
SST9064
PubChem CID
5283660

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.70
Molar Refractivity 124.02

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Created at
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Updated at
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