ChEBI


 27 30  0  0  1  0  0  0  0  0 10 V2000
    7.6731  -29.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270  -30.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270  -29.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573  -28.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494  -28.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1797  -29.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1797  -30.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189  -31.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1800  -31.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731  -30.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494  -31.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573  -31.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192  -29.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034  -31.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192  -30.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731  -31.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8071  -32.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061  -32.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997  -27.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307  -27.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7807  -32.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300  -32.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195  -31.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211  -33.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801  -31.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120  -26.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460  -33.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
 10  1  1  0  0  0  0
 12 10  1  0  0  0  0
 14 10  1  0  0  0  0
 10 16  1  1  0  0  0
  3  4  1  0  0  0  0
  2 12  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
 18 17  2  0  0  0  0
 14 17  1  1  0  0  0
  1 19  1  6  0  0  0
 13 20  1  1  0  0  0
 21  8  2  0  0  0  0
 12 22  1  1  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 12 23  1  6  0  0  0
 26 19  1  0  0  0  0
 27 17  1  0  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  11 11
M  END
> <ID>
CHEBI:29590

> <NAME>
gibberellin A15 (diacid form)

> <STAR>
3

> <SECONDARY_ID>
CHEBI:34774

> <SYNONYM>
GA15 open lactone

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

> <FORMULA>
C20H28O5

> <MASS>
348.43332

> <MONOISOTOPIC_MASS>
348.19367

> <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@@]21CO)C(O)=O

> <INCHI>
InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

> <INCHIKEY>
TZGXVFYTKTWKCU-CXXOJBQZSA-N

> <CAS_REGISTRY_NUMBER>
88373-66-4

> <KEGG_COMPOUND_ACCESSION>
C11860

> <KNAPSACK_ACCESSION>
C00000015

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104170017

$$$$