Summary

IMPPAT Phytochemical identifier: IMPHY011163

Phytochemical name: cis-Solamin

Synonymous chemical names:
solamin

External chemical identifiers:
CID:11376469, ChEMBL:CHEMBL396297, ChEBI:176066, ZINC:ZINC000044093568

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Chemical structure information

SMILES:
CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O

InChI:
InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1

InChIKey:
RBSBTRALZZSVBA-DIPXFSDISA-N

DeepSMILES:
CCCCCCCCCCCC[C@@H][C@@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))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: 1.647

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Chemical structure download