Structure Database (LMSD)

Common Name
Nematoic acid
Systematic Name
Triaconta-7Z,15Z,18Z,21Z,24Z,27Z-hexaenoic acid
Synonyms
LM ID
LMFA01031260
Formula
C30H48O2
Exact Mass
Calculate m/z
440.36543
Sum Composition
FA 30:6
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]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pristionchus pacificus (#54126)
Chromadorea (#119089)
A wax ester promotes collective host finding in the nematode Pristionchus pacificus.,
Nat Chem Biol, 2014
Pubmed ID: 24584102

String Representations

InChiKey (Click to copy)
JCYQUMHDPIVKKZ-XDPRBNJXSA-N
InChi (Click to copy)
InChI=1S/C30H48O2/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/h3-4,6-7,9-10,12-13,15-16,23-24H,2,5,8,11,14,17-22,25-29H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,24-23-
SMILES (Click to copy)
OC(CCCCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

Other Databases

PubChem CID
72725679

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 526.66
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.67
Molar Refractivity 142.02

Admin

Created at
23rd Sep 2021
Updated at
25th Apr 2022