Summary

IMPPAT Phytochemical identifier: IMPHY004512

Phytochemical name: Lobetyolin

Synonymous chemical names:
lobetyolin

External chemical identifiers:
CID:53486204, MolPort-020-005-637

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Chemical structure information

SMILES:
OCCC/C=C/C(C(C#CC#C/C=C/C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1

InChIKey:
MMMUDYVKKPDZHS-UPPVCQNNSA-N

DeepSMILES:
OCCC/C=C/CCC#CC#C/C=C/C)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C/C, CC#CC#C/C=C/C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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 Classifier Biosynthetic pathway: Fatty acids

NP-Likeness score: 2.914

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Chemical structure download