Marvin  05211213362D          

 22 21  0  0  0  0            999 V2000
   20.3573  -40.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5091  -40.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2055  -40.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0537  -40.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020  -40.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7502  -40.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984  -40.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4467  -40.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2949  -40.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430  -40.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912  -40.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3573  -38.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912  -42.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429  -42.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947  -42.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4465  -42.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5983  -42.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500  -42.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019  -42.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535  -42.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2054  -42.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3571  -42.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  2  1  0  0  0  0
  1  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  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <ID>
CHEBI:32419

> <NAME>
gadoleic acid

> <DEFINITION>
An icosenoic acid having a cis- double bond at position 9.

> <STAR>
3

> <SYNONYM>
Eicos-9c-ensaeure; eicos-9c-enoic acid; cis-Delta(9)-eicosenoic acid; cis-9-eicosenoic acid; C20:1C; 9c-Eicosensaeure; (Z)-eicos-9-enoic acid

> <IUPAC_NAME>
(9Z)-icos-9-enoic acid

> <FORMULA>
C20H38O2

> <MASS>
310.51450

> <MONOISOTOPIC_MASS>
310.28718

> <CHARGE>
0

> <SMILES>
CCCCCCCCCC\C=C/CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-

> <INCHIKEY>
LQJBNNIYVWPHFW-QXMHVHEDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1727308

> <REAXYS_REGISTRY_NUMBER>
1727308

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030084

$$$$