Structure Database (LMSD)

Common Name
Roughanic acid
Systematic Name
7Z,10Z,13Z-hexadecatrienoic acid
Synonyms
  • C16:3n-3,6,9
  • 7,10,13-hexadecatrienoic acid
LM ID
LMFA01030138
Formula
C16H26O2
Exact Mass
Calculate m/z
250.19328
Sum Composition
FA 16:3
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]

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
Brassica oleracea (#3712)
Magnoliopsida (#3398)
The occurrence of hexadeca-7,10,13-trienoic acid in the leaf lipids of angiosperms,
Phytochemistry, 1971

String Representations

InChiKey (Click to copy)
KBGYPXOSNDMZRV-PDBXOOCHSA-N
InChi (Click to copy)
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-
SMILES (Click to copy)
C(CCCCC/C=C\C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
22340
LIPIDBANK ID
DFA0177
PubChem CID
5312428
PlantFA ID
10414
Cayman ID
10005156

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 292.38
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.88
Molar Refractivity 77.67

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Created at
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Updated at
21st Nov 2023