Summary

IMPPAT Phytochemical identifier: IMPHY010445

Phytochemical name: beta-D-Glcp-(1->2)-beta-D-Glcp-(1->2)-D-Glcp

Synonymous chemical names:
sophorotriose

External chemical identifiers:
CID:51351731, ChEBI:61762

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C(O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1

InChIKey:
UQBIAGWOJDEOMN-FYHZSNTMSA-N

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

Functional groups:
CO, COC(C)O, 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, Polysaccharides

NP-Likeness score: 1.55

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Chemical structure download