Summary

IMPPAT Phytochemical identifier: IMPHY014475

Phytochemical name: 4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

Synonymous chemical names:
vanillin glucoside

External chemical identifiers:
CID:71752919

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O.COc1cc(C=O)ccc1O

InChI:
InChI=1S/C14H18O8.C8H8O3/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14;1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10-14,16-19H,6H2,1H3;2-5,10H,1H3/t10-,11-,12+,13-,14-;/m1./s1

InChIKey:
NQWSTOJMPNBTIR-ABJJILNISA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))C=O)))))))[C@@H][C@H][C@@H]6O))O))O.COcccC=O))ccc6O

Functional groups:
CO, cC=O, cO, cOC, cO[C@@H](C)OC

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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: 1.324

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Chemical structure download