Summary

IMPPAT Phytochemical identifier: IMPHY014748

Phytochemical name: (2,4-Cis/Trans)-Squamolinone

Synonymous chemical names:
2,4-(cis and trans)-squamolinone

External chemical identifiers:
CID:44277955, ChEMBL:CHEMBL28898

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Chemical structure information

SMILES:
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H]1CC(C(=O)O1)CC(=O)C)O)O

InChI:
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29?,30-,31+,32-,33-,34-,35-,36-/m1/s1

InChIKey:
KGGVWMAPBXIMEM-UHABWWFJSA-N

DeepSMILES:
CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@@H]CCC=O)O5))CC=O)C))))))))))))))))O))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(CCCCCCCCCCCC2CCC(C3CCCO3)O2)O1

Scaffold Graph/Node level:
OC1CCC(CCCCCCCCCCCC2CCC(C3CCCO3)O2)O1

Scaffold Graph level:
CC1CCC(CCCCCCCCCCCC2CCC(C3CCCC3)C2)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: 1.527

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Chemical structure download