Summary

IMPPAT Phytochemical identifier: IMPHY003949

Phytochemical name: Annoreticuin

Synonymous chemical names:
annoreticuin

External chemical identifiers:
CID:72778911

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Chemical structure information

SMILES:
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(CCCCC(CC1=CC(OC1=O)C)O)O)O)O

InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3

InChIKey:
KMWNDWVUJGIBII-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))O))))))O)))))))O))))))O

Functional groups:
CC1=CCOC1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.811

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Chemical structure download