Summary

IMPPAT Phytochemical identifier: IMPHY000874

Phytochemical name: Verbascose

Synonymous chemical names:
verbascose

External chemical identifiers:
CID:441434, ChEBI:28586, ZINC:ZINC000255209453, FDASRS:75493766S3, SureChEMBL:SCHEMBL38437

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Chemical structure information

SMILES:
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)[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

InChI:
InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1

InChIKey:
FLUADVWHMHPUCG-SWPIJASHSA-N

DeepSMILES:
OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[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)))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OC5CCCO5)O4)O3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OC5CCCO5)O4)O3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCC(CCC4CCCC(CC5CCCC5)C4)C3)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: 1.073

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Chemical structure download