Summary

IMPPAT Phytochemical identifier: IMPHY000873

Phytochemical name: Sesamose

Synonymous chemical names:
sesamose

External chemical identifiers:
CID:441430

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Chemical structure information

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

InChI:
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

InChIKey:
LAOVEVDFIVNYLQ-QDQSDLQTSA-N

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

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(OCC3CCC(OC4CCCCO4)O3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCC(OC4CCCCO4)O3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCC(CC4CCCCC4)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: 1.332

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Chemical structure download