Structure database (LMSD)

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LM IDLMFA01140026
Common Namecis-9,10-methylene-hexadecanoic acid
Systematic Name9R,10S-methylene-hexadecanoic acid
Synonyms-
Exact Mass
268.2402 (neutral)    Calculate m/z:
FormulaC17H32O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID14345320
CHEBI ID140685
InChIKeyMUZYOAHCGSIXJH-JKSUJKDBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H32O2/c1-2-3-4-8-11-15-14-16(15)12-9-6-5-7-10-13-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/t15-,16+/m0/s1
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SMILES
C(CCCCCCC[C@]1([H])C[C@]1([H])CCCCCC)(=O)O
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StatusActive
SpeciesEscherichia coli B-ATCC 11303
ReferencesLaura 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.
Calculated physicochemical properties (?):
 Heavy Atoms19Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
305.24Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.41Molar
Refractivity
80.31