Summary

IMPPAT Phytochemical identifier: IMPHY014918

Phytochemical name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
beta-galactan, galactan, beta-, galactan, beta-d-

External chemical identifiers:
CID:53356679, ChEBI:145594, ZINC:ZINC000087528084

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Chemical structure information

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

InChI:
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1

InChIKey:
FYGDTMLNYKFZSV-SKJAFLLWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCCC3)CC2)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: 1.634

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Chemical structure download