Structure Database (LMSD)

Common Name
Phthioic acid
Systematic Name
3,13,19-trimethyl-tricosanoic acid
Synonyms
LM ID
LMFA01020022
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)
GDZJBTPONREEGO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H52O2/c1-5-6-17-23(2)19-15-12-16-20-24(3)18-13-10-8-7-9-11-14-21-25(4)22-26(27)28/h23-25H,5-22H2,1-4H3,(H,27,28)
SMILES (Click to copy)
C(C(C)CCCCCCCCCC(C)CC(=O)O)CCCCC(C)CCCC

Other Databases

CHEBI ID
188172
LIPIDBANK ID
DFA0247
PubChem CID
5282606

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 473.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.02
Molar Refractivity 123.91

Admin

Created at
-
Updated at
-