Summary

IMPPAT Phytochemical identifier: IMPHY000517

Phytochemical name: Aldotriouronic-acid

Synonymous chemical names:
aldotriouronic-acid

Chemical structure information

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

InChI:
InChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,15?,16+,17+/m1/s1

InChIKey:
XZGRJCXNJVJWKJ-QPLJXEPGSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCCOC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCOC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCCC2)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

NP-Likeness score: 2.011

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Chemical structure download