Structure Database (LMSD)

Systematic Name
Tetratriaconta-25Z,28Z,31Z-trienoic acid
Synonyms
LM ID
LMFA01031272
Formula
C34H62O2
Exact Mass
Calculate m/z
502.47498
Sum Composition
FA 34:3
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)
YTLLFHAHGUFQRS-PDBXOOCHSA-N
InChi (Click to copy)
InChI=1S/C34H62O2/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(35)36/h3-4,6-7,9-10H,2,5,8,11-33H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)CC(=O)O

Other Databases

PubChem CID
171118569

Calculated Physicochemical Properties

Heavy Atoms 36
Rings
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 603.78
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.90
Molar Refractivity 160.77

Admin

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