Summary

IMPPAT Phytochemical identifier: IMPHY012845

Phytochemical name: Lobetyolinin

Synonymous chemical names:
lobetyolinin

External chemical identifiers:
CID:5459227

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Chemical structure information

SMILES:
OCCC/C=C/C(C(C#CC#C/C=C/C)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+

InChIKey:
GDLSOFWVVAOUJI-FWTOVJONSA-N

DeepSMILES:
OCCC/C=C/CCC#CC#C/C=C/C)))))))O))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP-Likeness score: 2.368

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Chemical structure download