Summary

IMPPAT Phytochemical identifier: IMPHY003046

Phytochemical name: 2-(Hydroxymethyl)-6-[3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol

Synonymous chemical names:
digalactosyl diglyceride

External chemical identifiers:
CID:4205683

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Chemical structure information

SMILES:
OCC1OC(OCCCOCCCOC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C18H34O13/c19-7-9-11(21)13(23)15(25)17(30-9)28-5-1-3-27-4-2-6-29-18-16(26)14(24)12(22)10(8-20)31-18/h9-26H,1-8H2

InChIKey:
FROLUYNBHPUZQU-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCOCCCOCOCCO))CCC6O))O))O))))))))))))))CCC6O))O))O

Functional groups:
CO, COC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCCCOCCCOC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OCCCOCCCOC2CCCCO2)OC1

Scaffold Graph level:
C(CCCCC1CCCCC1)CCCCC1CCCCC1

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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: Fatty acids

NP Classifier Superclass: Fatty acyl glycosides

NP Classifier Class: Fatty acyl glycosides of mono- and disaccharides

NP-Likeness score: 1.016

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Chemical structure download