Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006943

Phytochemical name: Gibberellin A4

Synonymous chemical names:
Gibberellin GA 4, Gibberellin A4, gibberellin a4, 3-o-glucopyranosylgibberellin-a4, Gibberellin GA4

External chemical identifiers:
CID:CID_92109, ChEBI:CHEBI:32902, ZINC:ZINC000004102247, FDASRS:1360M56KLC, SureChEMBL:SCHEMBL385180, MolPort-003-941-536

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Chemical structure information

SMILES:
C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)O3

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

InChIKey:
RSQSQJNRHICNNH-NFMPGMCNSA-N

DeepSMILES:
C=CC[C@]C[C@H]5CC[C@H]6[C@@][C@H][C@@H]9C=O)O)))[C@@]C)[C@H]CC6))O))C=O)O5

Functional groups:
C=C(C)C, CC(=O)O, CO, COC(=O)C

Link to spectral information:
MSBNK-NaToxAq-NA001972, MSBNK-RIKEN-PR020143, MSBNK-RIKEN-PR020141, MSBNK-NaToxAq-NA002089, MSBNK-NaToxAq-NA002088, MSBNK-NaToxAq-NA001973, MSBNK-NaToxAq-NA001855, MSBNK-RIKEN-PR020142, MSBNK-NaToxAq-NA001223, MSBNK-NaToxAq-NA000966, MSBNK-NaToxAq-NA000967, MSBNK-NaToxAq-NA001854, MSBNK-NaToxAq-NA001096, MSBNK-NaToxAq-NA001222, MSBNK-NaToxAq-NA001095

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3

Scaffold Graph/Node level:
CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3

Scaffold Graph level:
CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Gibberellins

NP-Likeness score: 3.572

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Chemical structure download