ChEBI


 26 29  0  0  1  0  0  0  0  0 14 V2000
   12.0292  -20.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989  -19.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989  -18.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292  -17.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5214  -17.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6517  -18.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6517  -19.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3908  -21.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6519  -21.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1450  -18.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5214  -20.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1450  -19.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3911  -18.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2753  -20.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3911  -19.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1450  -21.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3880  -21.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790  -21.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4327  -22.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289  -22.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1766  -22.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4026  -17.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1480  -17.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786  -21.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8813  -22.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253  -20.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0  0  0  0
 12 10  1  0  0  0  0
  1 12  1  0  0  0  0
 14 12  1  0  0  0  0
 12 16  1  1  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5 13  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  6  0  0  0
 15  9  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 11  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 17  1  1  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 14 18  1  1  0  0  0
 21  8  2  0  0  0  0
 13 22  1  1  0  0  0
 10 23  1  6  0  0  0
  4 10  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
  1 24  1  6  0  0  0
M  ZZC   2 2
M  ZZC   3 3
M  ZZC   4 4
M  ZZC   5 5
M  ZZC   6 6
M  ZZC   7 7
M  ZZC   8 8
M  ZZC   9 9
M  ZZC  10 4a
M  ZZC  11 11
M  ZZC  12 10a
M  ZZC  13 4b
M  ZZC  15 9a
M  END
> <ID>
CHEBI:30088

> <NAME>
gibberellin A12

> <DEFINITION>
A C20-gibberellin, initially identified in Gibberella fujikuroi, in which the gibbane skeleton carries 1β- and 4aα-methyl groups, 1α- and 10β-carboxy substituents, and a methylene group at C-8 (all gibbane numberings).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:29587; CHEBI:14301

> <SYNONYM>
Gibberellin-A-12; Gibberellin A12; gibberellin 12; GA12

> <IUPAC_NAME>
1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid; (1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid

> <FORMULA>
C20H28O4

> <MASS>
332.43392

> <MONOISOTOPIC_MASS>
332.19876

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O

> <INCHI>
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1

> <INCHIKEY>
UJFQJDAESQJXTG-UFUZVNNQSA-N

> <CAS_REGISTRY_NUMBER>
1164-45-0

> <CHEMIDPLUS>
1164-45-0

> <KEGG_COMPOUND_ACCESSION>
C11857

> <KNAPSACK_ACCESSION>
C00000012

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104170014

$$$$