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)OInChI:
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/s1InChIKey:
FZALMFVOUJCZLO-DZCYRZCHSA-NDeepSMILES:
CO[C@@H]O[C@@H]CO[C@@H]OC[C@@][C@@H]5O))O)CO))))))))[C@@H][C@@H][C@@H]6O))O))OFunctional groups:
CO, CO[C@@H](C)OC, CO[C@H](C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCO2)OC1Scaffold Graph/Node level:
C1CCC(COC2CCCO2)OC1Scaffold Graph level:
C1CCC(CCC2CCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire 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