Structure Database (LMSD)

Common Name
2-methyl-4-oxo-heptadecanoic acid
Systematic Name
2-methyl-4-oxo-heptadecanoic acid
Synonyms
LM ID
LMFA02000254
Formula
C18H34O3
Exact Mass
Calculate m/z
298.250795
Sum Composition
FA 18:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
FYKXUGIGKHKTDH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18(20)21/h16H,3-15H2,1-2H3,(H,20,21)
SMILES (Click to copy)
C(C(C)CC(=O)CCCCCCCCCCCCC)(=O)O

Other Databases

LIPIDAT ID
5278
CHEBI ID
179227
PubChem CID
5312903

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 341.05
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 87.50

Admin

Created at
-
Updated at
-