Mrv0541 06271413102D          

 22 21  0  0  0  0            999 V2000
   12.9748  -29.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9748  -28.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2603  -29.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2603  -28.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5457  -29.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5457  -28.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312  -29.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167  -29.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312  -28.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167  -28.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023  -29.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878  -29.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4024  -28.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879  -28.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6868  -29.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4039  -29.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734  -29.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591  -29.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736  -28.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592  -28.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4048  -28.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1206  -29.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <ID>
CHEBI:79014

> <NAME>
trans-2-icosenoic acid

> <DEFINITION>
An icosenoic acid in which the double bond is at the 2-3 position and has E configuration.

> <STAR>
3

> <IUPAC_NAME>
(E)-2-icosenoic acid; (E)-2-eicosenoic acid; (2E)-icos-2-enoic acid; (2E)-eicos-2-enoic acid; (2E)-2-icosenoic acid; (2E)-2-eicosenoic acid

> <FORMULA>
C20H38O2

> <MASS>
310.51450

> <MONOISOTOPIC_MASS>
310.28718

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCC\C=C\C(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/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+

> <INCHIKEY>
FIKTURVKRGQNQD-VHEBQXMUSA-N

> <CAS_REGISTRY_NUMBER>
26764-41-0

> <REAXYS_REGISTRY_NUMBER>
11329706

> <CHEMIDPLUS>
26764-41-0

$$$$