Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017893

Phytochemical name: Beta-d-glucopyranoside, 4-[[[(2r)-2-[(s)-carboxyhydroxymethyl]-2-(beta-d-glucopyranosyloxy)-4-methyl-1-oxopentyl]oxy]methyl]phenyl

Synonymous chemical names:
beta-D-Glucopyranoside, 4-[[[(2R)-2-[(S)-carboxyhydroxymethyl]-2-(beta-D-glucopyranosyloxy)-4-methyl-1-oxopentyl]oxy]methyl]phenyl

External chemical identifiers:
CID:CID_101042498

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@@]([C@@H](C(=O)O)O)(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H40O17/c1-11(2)7-27(22(36)23(37)38,44-25-21(35)19(33)17(31)15(9-29)43-25)26(39)40-10-12-3-5-13(6-4-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h3-6,11,14-22,24-25,28-36H,7-10H2,1-2H3,(H,37,38)/t14-,15-,16-,17-,18+,19+,20-,21-,22-,24-,25+,27-/m1/s1

InChIKey:
WBSSVHBTDKPYQF-KRABCRPJSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))COC=O)[C@@][C@@H]C=O)O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC)C))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(COC1CCCCO1)OCc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(COC1CCCCO1)OCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC(CC2CCCCC2)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-Likeness score: 1.111

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Chemical structure download