Marvin  06241111402D          

 20 20  0  0  0  0            999 V2000
   19.7300   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4444   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8734   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1590   -3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8734   -3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5878   -3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1590   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1590   -1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0156   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5866   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5866   -3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0156   -3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7300   -2.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7136   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8886   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7300   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722   -3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5879   -1.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
 14  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  1  4  0  0  0
M  END
> <ID>
CHEBI:62431

> <NAME>
abscisic acids

> <DEFINITION>
Any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration.

> <STAR>
3

> <SYNONYM>
abscisic acid

> <IUPAC_NAME>
(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

> <FORMULA>
C15H20O4

> <MASS>
264.31690

> <MONOISOTOPIC_MASS>
264.13616

> <CHARGE>
0

> <SMILES>
[H]C(C(O)=O)=C(C)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI>
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?

> <INCHIKEY>
JLIDBLDQVAYHNE-FEGZXCSJSA-N

$$$$