Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017899

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

External chemical identifiers:
CID:CID_11766270

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Chemical structure information

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

InChI:
InChI=1S/C40H56O23/c1-17(2)11-40(63-38-33(52)30(49)27(46)24(14-43)62-38,39(55)57-16-19-5-9-21(10-6-19)59-37-32(51)29(48)26(45)23(13-42)61-37)34(53)35(54)56-15-18-3-7-20(8-4-18)58-36-31(50)28(47)25(44)22(12-41)60-36/h3-10,17,22-34,36-38,41-53H,11-16H2,1-2H3

InChIKey:
KGCBATGZRGGGQG-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))O))C=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: 0.79

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Chemical structure download