Summary

IMPPAT Phytochemical identifier: IMPHY009582

Phytochemical name: Squamone

Synonymous chemical names:
squamone

External chemical identifiers:
CID:130901, ChEBI:171852

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Chemical structure information

SMILES:
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC1CC(C(=O)O1)CC(=O)C)O)O

InChI:
InChI=1S/C35H62O7/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(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3

InChIKey:
PAFMHAFYJMTISR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCO5)CCCCCCC=O)CCCCCCCC=O)O5))CC=O)C))))))))))))))))O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCCCC1CCCO1)CCCCC1CCC(=O)O1

Scaffold Graph/Node level:
OC(CCCCCCC1CCCO1)CCCCC1CCC(O)O1

Scaffold Graph level:
CC(CCCCCCC1CCCC1)CCCCC1CCC(C)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: 1.586

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Chemical structure download