Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002156

Phytochemical name: alpha-Atlantone

Synonymous chemical names:
alpha-atlantone, (5Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one, alpha-(z)-atlantone, (z)-α-atlantone, α-atlantone, (2)-α-atlantone

External chemical identifiers:
CID:CID_12299867

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Chemical structure information

SMILES:
CC(=CC(=O)/C=C(\[C@@H]1CCC(=CC1)C)/C)C

InChI:
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-/t14-/m0/s1

InChIKey:
OJEFBZMKKJTKKK-ZVHGMHCTSA-N

DeepSMILES:
CC=CC=O)/C=C\[C@@H]CCC=CC6))C)))))/C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.968

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Chemical structure download