Summary

IMPPAT Phytochemical identifier: IMPHY002854

Phytochemical name: Betulalbuside

Synonymous chemical names:
betulalbuside

External chemical identifiers:
CID:14484636, ChEBI:174515, MolPort-029-887-067

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/C(=C/CCC(C=C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16?/m1/s1

InChIKey:
WEHZDNHJZBEGME-GTQRNPCRSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/C=C/CCCC=C))O)C)))))/C))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C=C(/C)C, C=CC, 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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.781

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Chemical structure download