Summary

IMPPAT Phytochemical identifier: IMPHY002818

Phytochemical name: Gibberellin A21

Synonymous chemical names:
canavalia gibberellin i

External chemical identifiers:
CID:14833699, ChEBI:175643

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Chemical structure information

SMILES:
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)CCCC2(C(=O)O)C(=O)O3

InChI:
InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23)

InChIKey:
HILUWRPVFKJTAD-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCCC5CC=C)CC5)O)CC7)))))))CCCC6C=O)O))C=O)O7

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

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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: 3.245

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Chemical structure download