Marvin  08180815382D          

 20 19  0  0  0  0            999 V2000
    4.2868   -0.1904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <ID>
CHEBI:30827

> <NAME>
cis-vaccenate(1-)

> <DEFINITION>
A vaccenate(1−) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group.

> <STAR>
3

> <SYNONYM>
cis-vaccenate; (11Z)-octadecenoate

> <IUPAC_NAME>
(11Z)-octadec-11-enoate

> <FORMULA>
C18H33O2

> <MASS>
281.45342

> <MONOISOTOPIC_MASS>
281.24860

> <CHARGE>
-1

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC([O-])=O

> <INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7-

> <INCHIKEY>
UWHZIFQPPBDJPM-FPLPWBNLSA-M

> <REAXYS_REGISTRY_NUMBER>
3669086

> <PUBMED_CITATION>
4380382

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