Summary

IMPPAT Phytochemical identifier: IMPHY001116

Phytochemical name: Verbascotetraose

Synonymous chemical names:
verbascotetraose

External chemical identifiers:
CID:102273024, ZINC:ZINC000255209874

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Chemical structure information

SMILES:
O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O

InChI:
InChI=1S/C24H42O21/c25-1-6(27)11(29)12(30)7(28)3-40-22-20(38)17(35)14(32)9(44-22)5-42-24-21(39)18(36)15(33)10(45-24)4-41-23-19(37)16(34)13(31)8(2-26)43-23/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-/m0/s1

InChIKey:
FSJSODMMIYGSTK-GQGJMGAJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCC(COC3CCCCO3)O2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCC(COC3CCCCO3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCCC3)C2)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: Polysaccharides

NP-Likeness score: 1.451

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Chemical structure download