Summary

IMPPAT Phytochemical identifier: IMPHY011653

Phytochemical name: (+)-Abscisic acid

Synonymous chemical names:
(+)-cis-abscisic-acid

External chemical identifiers:
CID:5375200, ChEMBL:CHEMBL1965138, ChEBI:62426, SureChEMBL:SCHEMBL2591173, MolPort-001-766-672

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Chemical structure information

SMILES:
OC(=O)/C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C

InChI:
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+

InChIKey:
JLIDBLDQVAYHNE-WEYXYWBQSA-N

DeepSMILES:
OC=O)/C=C/C=C/CO)C=CC=O)CC6C)C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.722

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Chemical structure download