Structure Database (LMSD)

Common Name
Lactobacillic acid
Systematic Name
11R,12S-methylene-octadecanoic acid
Synonyms
  • Phytomonic acid
LM ID
LMFA01140001
Formula
C19H36O2
Exact Mass
Calculate m/z
296.27153
Sum Composition
FA 19:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Escherichia coli B (#37762)
Gammaproteobacteria (#1236)
Configurational analysis of cyclopropyl fatty acids isolated from Escherichia coli.,
Org Lett, 2006
Pubmed ID: 16381572

String Representations

InChiKey (Click to copy)
IJKRDVKGCQRKBI-ZWKOTPCHSA-N
InChi (Click to copy)
InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1
SMILES (Click to copy)
OC(CCCCCCCCC[C@]1([H])C[C@]1([H])CCCCCC)=O

Other Databases

KEGG ID
C13838
CHEBI ID
34811
LIPIDBANK ID
DFA0263
PubChem CID
656761
PlantFA ID
10232

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 339.84
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.19
Molar Refractivity 89.54

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Updated at
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