Structure Database (LMSD)

Common Name
Isocerotic acid
Systematic Name
24-methyl-pentacosanoic acid
Synonyms
LM ID
LMFA01020024
Formula
C26H52O2
Exact Mass
Calculate m/z
396.39673
Sum Composition
FA 26:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
VGANCIUXOAKSHS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H52O2/c1-25(2)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26(27)28/h25H,3-24H2,1-2H3,(H,27,28)
SMILES (Click to copy)
C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCC(C)C

Other Databases

CHEBI ID
84905
LIPIDBANK ID
DFA0249
PubChem CID
5282608

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 473.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.31
Molar Refractivity 124.05

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Updated at
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