Structure Database (LMSD)

Systematic Name
Dotriaconta-23Z,26Z,29Z-trienoic acid
Synonyms
LM ID
LMFA01031271
Formula
C32H58O2
Exact Mass
Calculate m/z
474.44368
Sum Composition
FA 32:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of new Omega-3 very long chain poly-unsaturated fatty acids in meibomian gland secretions.,
Biochimie, 2022
Pubmed ID: 35476941

String Representations

InChiKey (Click to copy)
PSHFCOSGYXNDFG-PDBXOOCHSA-N
InChi (Click to copy)
InChI=1S/C32H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h3-4,6-7,9-10H,2,5,8,11-31H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)O

Other Databases

PubChem CID
171118568

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
Rotatable Bonds 27
Van der Waals Molecular Volume 569.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.12
Molar Refractivity 151.54

Admin

Created at
30th Apr 2022
Updated at
30th Apr 2022