Structure Database (LMSD)

Common Name
Lactobacillic acid
Systematic Name
11R,12S-methylene-octadecanoic acid
Synonyms
  • Phytomonic acid
LM ID
LMFA01140001
Status
Active
Exact Mass
Calculate m/z
296.27153
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Reference
Laura J. Stuart, James P. Buck, Amy E. Tremblay, and Peter H. Buist.
Configurational Analysis of Cyclopropyl Fatty Acids Isolated from Escherichia coli
Org. Lett.(2006), 8(1), 79-81.

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

Other Databases

KEGG ID
CHEBI ID
LIPIDBANK ID
PubChem CID
PlantFA ID

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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Created at
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Updated at
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