Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001926

Phytochemical name: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Synonymous chemical names:
(+)-abscisic acid, abscisic acid (aba), (+)-trans-abscisic-acid, (+)-trans-2-abscisic-acid, abscisic acid, absisic acid, abscissin ii (dormin), (+) abscisic acid, abscisin ii, abscissic-acid, abscisin II, Abscisic acid, (+)-abscisic-acid

External chemical identifiers:
CID:CID_5280896, ChEMBL:CHEMBL288040, ChEBI:CHEBI:2365, ZINC:ZINC000004492870, FDASRS:72S9A8J5GW, SureChEMBL:SCHEMBL33612, MolPort-003-925-024

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Chemical structure information

SMILES:
OC(=O)/C=C(\C=C\[C@@]1(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-/t15-/m1/s1

InChIKey:
JLIDBLDQVAYHNE-YKALOCIXSA-N

DeepSMILES:
OC=O)/C=C\C=C\[C@@]O)C=CC=O)CC6C)C)))))C)))))/C

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS058401, MSBNK-RIKEN_ReSpect-PS058407, MSBNK-RIKEN_ReSpect-PS058408, MSBNK-RIKEN_ReSpect-PS058409

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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