Structure Database (LMSD)

Common Name
9(10),12(13),15(16)-trimethylene-octadecanoic acid
Systematic Name
8-(2-((2-((2-ethylcyclopropyl)methyl)cyclopropyl)methyl)cyclopropyl)octanoic acid
Synonyms
LM ID
LMFA01140058
Formula
C21H36O2
Exact Mass
Calculate m/z
320.27153
Sum Composition
FA 21:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of cyclopropaneoctanoic acid 2-hexyl in human adipose tissue and serum.,
Lipids, 2013
Pubmed ID: 23754307

String Representations

InChiKey (Click to copy)
XDQCGOJIYWNLMQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H36O2/c1-2-15-10-17(15)12-19-14-20(19)13-18-11-16(18)8-6-4-3-5-7-9-21(22)23/h15-20H,2-14H2,1H3,(H,22,23)
SMILES (Click to copy)
C(CCCCCCCC1CC1CC1CC1CC1CC1CC)(=O)O

Other Databases

PubChem CID
21488074

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 349.72
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.9
Molar Refractivity 94.27

Admin

Created at
-
Updated at
25th May 2022