Summary

IMPPAT Phytochemical identifier: IMPHY007383

Phytochemical name: Nigellic acid

Synonymous chemical names:
nigellic acid

External chemical identifiers:
CID:91820092

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Chemical structure information

SMILES:
OCC1=CC(=O)CC(C1(O)/C=C/C(=CC(=O)[O-])/C)(C)C

InChI:
InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-

InChIKey:
ZGHRCSAIMSBFLK-IGTFLHFFSA-M

DeepSMILES:
OCC=CC=O)CCC6O)/C=C/C=CC=O)[O-])))/C)))))C)C

Functional groups:
C/C=C/C(C)=CC(=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: 2.469

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Chemical structure download