Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013334

Phytochemical name: 12-Hydroxyjasmonic acid

Synonymous chemical names:
12-hydroxyjasmonic acid

External chemical identifiers:
CID:CID_5497122, ChEBI:CHEBI:37420, ZINC:ZINC000031158761, SureChEMBL:SCHEMBL5912267, MolPort-006-668-478

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Chemical structure information

SMILES:
OCC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O

InChI:
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1

InChIKey:
RZGFUGXQKMEMOO-BSANDHCLSA-N

DeepSMILES:
OCC/C=C\C[C@@H][C@H]CCC5=O))))CC=O)O

Functional groups:
CO, C/C=C\C, CC(=O)C, CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Octadecanoids

NP Classifier Class: Jasmonic acids

NP-Likeness score: 2.389

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Chemical structure download