Summary

IMPPAT Phytochemical identifier: IMPHY013341

Phytochemical name: Salvadoside

Synonymous chemical names:
salvadoside

External chemical identifiers:
CID:23664985

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)[O-])OS(=O)(=O)O.[Na+]

InChI:
InChI=1S/C13H17O9S.Na/c14-6-9-10(15)11(16)12(22-23(17,18)19)13(21-9)20-7-8-4-2-1-3-5-8;/h1-5,9-15H,6-7H2,(H,17,18,19);/q-1;+1/t9-,10-,11+,12-,13-;/m1./s1

InChIKey:
NLHCCEVWKYJSIX-ADMBVFOFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCcccccc6))))))))[C@@H][C@H][C@@H]6O))[O-]))OS=O)=O)O.[Na+]

Functional groups:
CO, COS(=O)(=O)O, CO[C@@H](C)OC, C[O-], [Na+]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.419

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Chemical structure download