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GA4 : Summary

Code

GA4

One-letter code

X

Molecule name

GIBBERELLIN A4

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid

Formula

C19 H24 O5

Formal charge

0

Molecular weight

332.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C4C21CC(\C(=C)C1)CCC2C35OC(=O)C(C)(C34)C(O)CC5
SMILES CACTVS 3.341 C[C]12[CH](O)CC[C]3(OC1=O)[CH]4CC[CH]5C[C]4(CC5=C)[CH]([CH]23)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O
Canonical SMILES CACTVS 3.341 C[C@]12[C@@H](O)CC[C@@]3(OC1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O

IUPAC InChI

InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

IUPAC InChI key

RSQSQJNRHICNNH-NFMPGMCNSA-N
GA4

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned