Summary

IMPPAT Phytochemical identifier: IMPHY000111

Phytochemical name: Squamocin B

Synonymous chemical names:
squamocin b

External chemical identifiers:
CID:10627323, ChEBI:176182

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Chemical structure information

SMILES:
CCCCCCC(CCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCCCCC1=CC(OC1=O)C)O)O)O

InChI:
InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

InChIKey:
XJTBKNFACRAPEK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCC=CCOC5=O)))C))))))))))))))O))))))))))O)))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCC1CCC(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: 1.904

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Chemical structure download