Summary

IMPPAT Phytochemical identifier: IMPHY012826

Phytochemical name: Ambrettolide

Synonymous chemical names:
(z)-oxacycloheptadec-8-en-2-one(ambrettolide), ambrettolide

External chemical identifiers:
CID:5365703, ChEMBL:CHEMBL3727440, ZINC:ZINC000031771385, FDASRS:095I377U8F, SureChEMBL:SCHEMBL1539181

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Chemical structure information

SMILES:
O=C1CCCCC/C=CCCCCCCCCO1

InChI:
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-

InChIKey:
NVIPUOMWGQAOIT-RQOWECAXSA-N

DeepSMILES:
O=CCCCCC/C=CCCCCCCCCO%17

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCC=CCCCCCCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCCCCCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 0.672

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Chemical structure download