Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Gibberellic Acid

Graphical representations:

Gibberellic acid image

View large 3D structure

Molecular Formula: C19 H22 O6

Natural Isotopic Abundance Mass: 346.37438

Mono-Isotopic Molecular Masses:

  • C12N14: 346.1416384388
  • C13N14: 365.205380357
  • C12N15: 346.1416384388
  • C13N15: 365.205380357

InChI String: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

canonical SMILES: CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

isomeric SMILES: C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

2,7-Dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid

PubChem Substance (SID):   85165119   29204177   17389868
PubChem Compound (CID):   6466
KEGG: Compound ID   NCI-C55823
CAS Registry IDs:   77-06-5   16202-20-3   7121-55-3   1405-96-5   58915-44-9   125-67-7
PDB Chemical Component   GA3
Miscellaneous Databases and IDs:   Thomson Pharma 00373098   CCRIS 4820   ChemIDplus 000077065   R&D Chemicals 6536   ChemSpider 6223   DiscoveryGate 6466   EINECS 201-001-0   Caswell No. 467   NCGC NCGC00091033-01   EPA Pesticide Chemical Code 043801   HSDB 712   Sigma-Aldrich PS49_SUPELCO   Beilstein Handbook Reference 5-18-09-00269

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,