Summary

IMPPAT Phytochemical identifier: IMPHY004883

Phytochemical name: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp

Synonymous chemical names:
36-di-o-alpha-d-mannopyranosyl-alpha-d-mannopyranoside

External chemical identifiers:
CID:5288745, ChEBI:61794, ZINC:ZINC000064633436

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Chemical structure information

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

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

InChIKey:
KJZMZIMBDAXZCX-XNRWUJQLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CC(OC3CCCCO3)CCO2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CC(OC3CCCCO3)CCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)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: Disaccharides, Polysaccharides

NP-Likeness score: 1.833

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Chemical structure download