Structure Database (LMSD)
Common Name
42:6(25Z,27Z,30Z,33Z,36Z,39Z)
Systematic Name
(25Z,27Z,30Z,33Z,36Z,39Z)-Dotetracontahexaenoic acid
Synonyms
3D model of 42:6(25Z,27Z,30Z,33Z,36Z,39Z)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Sparus aurata
(#8175)
Actinopteri
(#186623)
Identification of new, very long-chain polyunsaturated fatty acids in fish by gas chromatography coupled to quadrupole/time-of-flight mass spectrometry with atmospheric pressure chemical ionization.,
Anal Bioanal Chem, 2021
Anal Bioanal Chem, 2021
Pubmed ID:
33210175
String Representations
InChiKey (Click to copy)
JHOILAIIFLUKPO-KUBAVDMBSA-N
InChi (Click to copy)
InChI=1S/C42H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42(43)44/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-41H2,1H3,(H,43,44)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
734.26
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
14.35
Molar Refractivity
197.43
Admin
Created at
19th Mar 2021
Updated at
19th Mar 2021