Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017906

Phytochemical name: Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

Synonymous chemical names:
Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

External chemical identifiers:
CID:CID_85279153

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Chemical structure information

SMILES:
OCC1OC(OC(C(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)(CC(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)CC(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3

InChIKey:
QUCKZYFUROTIBC-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))CC=O)OCcccccc6))OCOCCO))CCC6O))O))O))))))))))))))CCC)C)))))CCC6O))O))O

Functional groups:
CO, COC(OC)C, COC(C)=O, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC(OC1CCCCO1)C(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CC(OC1CCCCO1)C(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2)CC1)CC(CC1CCCCC1)C(C)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: 0.689

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Chemical structure download