IMPPAT Phytochemical information: 
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
Summary

IMPPAT Phytochemical identifier: IMPHY008193

Phytochemical name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol

Synonymous chemical names:
methyl beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside

External chemical identifiers:
CID:637312
Chemical structure information

SMILES:
CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@]([C@@H]2O)(O)CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C12H22O10/c1-19-10-8(16)7(15)6(14)5(22-10)2-20-11-9(17)12(18,3-13)4-21-11/h5-11,13-18H,2-4H2,1H3/t5-,6-,7-,8-,9+,10+,11+,12-/m0/s1

InChIKey:
FZALMFVOUJCZLO-DZCYRZCHSA-N

DeepSMILES:
CO[C@@H]O[C@@H]CO[C@@H]OC[C@@][C@@H]5O))O)CO))))))))[C@@H][C@@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, CO[C@H](C)OC
Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC2)CC1
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: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides

NP-Likeness score: 2.788


Chemical structure download