Standard Compound Records

Database Entry: cq_01091

2D-Structure

3D-Structure

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Basic Information

Name:Gibberellin A3;Gibberellic acid;Gibberellin
Synonyms:Gibberellin A3;Gibberellic acid;Gibberellin;(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone;(3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno(1,2-b)furan-4-carboxylic acid;(3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid;(3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid;(3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno(1,2-b)furan-4-carboxylic acid;125-67-7;1405-96-5;16202-20-3;2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone;2,4alpha,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4alpha-lactone;2beta,4aalpha,7-Trihydroxy-1beta-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone;2beta,4alpha,7-Trihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone;2beta,4alpha,7-Trihydroxy-1-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone;5-18-09-00269 (Beilstein Handbook Reference);58915-44-9;7121-55-3;77-06-5;AI3-52922;Acide gibberellique;Acide gibberellique [ISO-French];Activol;Activol GA;BRN 0054346;Berelex;Brellin;CCRIS 4820;Caswell No. 467;Cekugib;EINECS 201-001-0;EPA Pesticide Chemical Code 043801;GA;GA3;GIBBERELLIC ACID;Gib-Sol;Gib-Tabs;Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone;Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)-;Gibberellic acid GA3;Gibberellic acid [BSI:ISO];Gibberellin X;Gibberellins;Gibberellins A4A7;Gibefol;Gibrescol;Gibreskol;Grocel;HSDB 712;NCI-C55823;NSC 14190;Pgr-iv;Pro-Gibb;Pro-Gibb Plus;Regulex;Ryzup
Molecular Weight:346.37438
Formula:C19H22O6
CAS:125-67-7;1405-96-5;16202-20-3;58915-44-9;7121-55-3;77-06-5
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
Canonical SMILES:CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
InChI:InChI=1/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
Experimental Water Solubility:5 mg/mL [SHIU,WY et al.(1990)]
Predicted Water Solubility:1.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.24 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.66 [Predicted by ALOGPS]; -0.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01699
PubChem SID:149420
PubChem CID:6466
ChemIDplus:000077065
CHEBI:28833
HMDB:|HMDB03559|
PDB Component ID:
MetaCyc ID:|GIBBERELLIN|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00391 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4453843,28,42,31191990.9N_AN_AN_A
2C4474041,42,39,36171746.0N_AN_AN_A
3C4463943,33,40,35161654.7N_AN_AN_A
4C3433645,46,41,22131352.2N_AN_AN_A
5C4332646,28,241515176.5N_AN_AN_A
6O282145,332525N_AN_AN_AN_A
7C3413447,43,32,20121253.5N_AN_AN_A
8C3423545,47,37,21101051.2N_AN_AN_A
9C4443739,34,38,27181885.1N_AN_AN_A
10C3312445,30,766132.5N_AN_AN_A
11C2393247,44,17,188846.2N_AN_AN_A
12C2362947,34,11,127740.0N_AN_AN_A
13C4342744,36,2999156.0N_AN_AN_A
14C4322541,23,251414180.0N_AN_AN_A
15C3302331,40,644129.5N_AN_AN_A
16C3403346,30,26,19111169.9N_AN_AN_A
17C2373042,38,13,143312.2N_AN_AN_A
18O2417332323N_AN_AN_AN_A
19C2383144,37,15,165537.7N_AN_AN_A
20O2316322121N_AN_AN_AN_A
21C2292234,4,511109.0N_AN_AN_A
22O272044,32424N_AN_AN_AN_A
23C1352846,8,9,102214.4N_AN_AN_A
24O251832,12221N_AN_AN_AN_A
25O261940,22020N_AN_AN_AN_A
26H211442N_AN_A2.03N_AN_AN_A
27H221543N_AN_A2.41N_AN_AN_A
28H201341N_AN_A2.35N_AN_AN_A
29H171139N_AN_A1.385N_AN_AN_A
30H181139N_AN_A1.635N_AN_AN_A
31H11836N_AN_A1.755N_AN_AN_A
32H12836N_AN_A2.005N_AN_AN_A
33H191240N_AN_A4.31N_AN_AN_A
34H13937N_AN_A1.275N_AN_AN_A
35H14937N_AN_A1.525N_AN_AN_A
36H151038N_AN_A1.465N_AN_AN_A
37H161038N_AN_A1.715N_AN_AN_A
38H8735N_AN_A1.34N_AN_AN_A
39H9735N_AN_A1.34N_AN_AN_A
40H10735N_AN_A1.34N_AN_AN_A
41H7631N_AN_A5.59N_AN_AN_A
42H6530N_AN_A5.59N_AN_AN_A
43H4429N_AN_A4.67N_AN_AN_A
44H5429N_AN_A4.66N_AN_AN_A
45H3327N_AN_A2.0N_AN_AN_A
46H1125N_AN_A12.35N_AN_AN_A
47H2226N_AN_A4.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:346.141638439
C13N14 Mass data:365.205380357
C12N15 Mass data:346.141638439
C13N15 Mass data:365.205380357

Miscellanea

Order_Status:DONE
Organism:bja; bme; cne; daga; dame; dbmo; dcin; dcnb; dncr; dtni; ftu; hsa; map; mmu; mpa; bte; bxe; cyb; dfru; dre; eco; ecp; ecsv; emte; ftf; ko; pen; ptr; reh; reu; rno; afm; bbt; bpd; bpl; eli
Location:Fridge C UW Box 2 F5
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:
Comments: