Structure Database (LMSD)

O OH
Common Name
16-methyl-6Z,9Z,12Z-heptadecatrienoic acid
Systematic Name
16-methyl-6Z,9Z,12Z-heptadecatrienoic acid
Synonyms
LM ID
LMFA01020209
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
FA 18:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
KGQONBKICZUGHP-LJFLDRDWSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5-6,8-9,11,17H,4,7,10,12-16H2,1-2H3,(H,19,20)/b5-3-,8-6-,11-9-
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\C/C=C\CCC(C)C)(=O)O

References

Other Databases

LIPIDAT ID
5179
CHEBI ID
180190
PubChem CID
5312305

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.52
Molar Refractivity 86.83

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Created at
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Updated at
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