Structure Database (LMSD)

Common Name
11-methyl-12Z-octadecenoic acid
Systematic Name
11-methyl-12Z-octadecenoic acid
Synonyms
LM ID
LMFA01020411
Formula
C19H36O2
Exact Mass
Calculate m/z
296.27153
Sum Composition
FA 19:1
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)
ATAFFFIQYLMZPZ-QINSGFPZSA-N
InChi (Click to copy)
InChI=1S/C19H36O2/c1-3-4-5-9-12-15-18(2)16-13-10-7-6-8-11-14-17-19(20)21/h12,15,18H,3-11,13-14,16-17H2,1-2H3,(H,20,21)/b15-12-
SMILES (Click to copy)
C(CCCCCCCCCC(C)/C=C\CCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Vibrio alginolyticus (#663)
Gammaproteobacteria (#1236)
Fatty acids, fatty acid analogues and their derivatives,
Nat Prod Rep, 1998

Other Databases

PubChem CID
131839738

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 349.56
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.35
Molar Refractivity 91.63

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Updated at
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