Structure Database (LMSD)

O HO O OH
Common Name
3-methyl-hexadecanedioic acid
Systematic Name
3-methyl-hexadecanedioic acid
Synonyms
LM ID
LMFA01170024
Formula
C17H32O4
Exact Mass
Calculate m/z
300.23006
Sum Composition
FA 17:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
RMCPRRDMUKXQID-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H32O4/c1-15(14-17(20)21)12-10-8-6-4-2-3-5-7-9-11-13-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)
SMILES (Click to copy)
C(CC(C)CCCCCCCCCCCCC(=O)O)(=O)O

References

Other Databases

LIPIDAT ID
5187
PubChem CID
9543664

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 332.54
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.86
Molar Refractivity 84.46

Admin

Created at
-
Updated at
-