Structure Database (LMSD)

Systematic Name
Hexatriaconta-27Z,30Z,33Z-trienoic acid
Synonyms
LM ID
LMFA01031273
Formula
C36H66O2
Exact Mass
Calculate m/z
530.50628
Sum Composition
FA 36:3
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)
UOCHRUUPVFIVEF-PDBXOOCHSA-N
InChi (Click to copy)
InChI=1S/C36H66O2/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(37)38/h3-4,6-7,9-10H,2,5,8,11-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)CCCC(=O)O

Other Databases

PubChem CID
171118570

Calculated Physicochemical Properties

Heavy Atoms 38
Rings
Aromatic Rings
Rotatable Bonds 31
Van der Waals Molecular Volume 638.38
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 12.68
Molar Refractivity 170.01

Admin

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