Summary

IMPPAT Phytochemical identifier: IMPHY011123

Phytochemical name: Squamocin-28-one

Synonymous chemical names:
squamocin-28-one

External chemical identifiers:
CID:101600446

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Chemical structure information

SMILES:
CCCCCCC(=O)CCCC(C1CCC(O1)C1CCC(O1)CCCCCCCCCCCCCC1=CC(OC1=O)C)O

InChI:
InChI=1S/C37H64O6/c1-3-4-5-16-20-31(38)21-18-23-33(39)34-26-27-36(43-34)35-25-24-32(42-35)22-17-14-12-10-8-6-7-9-11-13-15-19-30-28-29(2)41-37(30)40/h28-29,32-36,39H,3-27H2,1-2H3

InChIKey:
RLICNSMALRTYLN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)CCCCCCCCO5)CCCCO5)CCCCCCCCCCCCCC=CCOC5=O)))C)))))))))))))))))))))))))O

Functional groups:
CC(C)=O, CC1=CCOC1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1

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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: 2.097

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Chemical structure download