Summary

IMPPAT Phytochemical identifier: IMPHY009084

Phytochemical name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
umbelliferose, umbelliferose (alpha-d-galactopyranosyl-2-alpha-d-glucopyranosyl-2beta-d-fructofuranoside)

External chemical identifiers:
CID:441433, ZINC:ZINC000008220934

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Chemical structure information

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

InChI:
InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

InChIKey:
LNRUEZIDUKQGRH-DOQKTTIXSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC2)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: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides, Polysaccharides

NP-Likeness score: 1.806

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Chemical structure download