Summary

IMPPAT Phytochemical identifier: IMPHY003358

Phytochemical name: Stachyose

Synonymous chemical names:
cicerose, stachyose

External chemical identifiers:
CID:439531, ChEMBL:CHEMBL1625803, ChEBI:17164, ZINC:ZINC000085544384, SureChEMBL:SCHEMBL32922, MolPort-027-835-541

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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]([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)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/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:
UQZIYBXSHAGNOE-XNSRJBNMSA-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][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(OC4CCCO4)O3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCCC(OC4CCCO4)O3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCC(CC4CCCC4)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: 1.335

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Chemical structure download