|
GA3 : Summary
Code
|
GA3
|
One-letter code
|
X
|
Molecule name
|
GIBBERELLIN A3
|
Synonyms
|
(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epo
xymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
|
Systematic names
|
|
Formula
|
C19 H22 O6
|
Formal charge
|
0
|
Molecular weight
|
346.374 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C5C21CC(O)(\C(=C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45 |
SMILES
|
CACTVS |
3.341 |
C[C]12[CH](O)C=C[C]3(OC1=O)[CH]4CC[C]5(O)C[C]4(CC5=C)[CH]([CH]23)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
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 |
|
IUPAC InChI | 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 |
IUPAC InChI key | IXORZMNAPKEEDV-OBDJNFEBSA-N |
|
wwPDB Information |
Atom count
|
47 (25 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-09-04
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|