Structure Database (LMSD)

Common Name
8E,15E-heptadecadien-11,13-diynoic acid
Systematic Name
8E,15E-heptadecadien-11,13-diynoic acid
Synonyms
LM ID
LMFA01031234
Formula
C17H22O2
Exact Mass
Calculate m/z
258.16198
Sum Composition
FA 17:6
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
Atractylodes japonica (#2547412)
Magnoliopsida (#3398)
The structure of cassaic acid,
Tetrahedron Letts, 1959

String Representations

InChiKey (Click to copy)
IDXJZHSZTNTIRY-SCIPBJTFSA-N
InChi (Click to copy)
InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-3,9-10H,8,11-16H2,1H3,(H,18,19)/b3-2+,10-9+
SMILES (Click to copy)
C(CCCCCC/C=C/CC#CC#C/C=C/C)(=O)O

Other Databases

PubChem CID
171119150

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 301.76
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.94
Molar Refractivity 79.46

Admin

Created at
25th Nov 2020
Updated at
25th Apr 2022