Summary

IMPPAT Phytochemical identifier: IMPHY010108

Phytochemical name: 4-O-beta-D-Glucopyranosyl-D-mannose

Synonymous chemical names:
4-o-beta-d-glucopyranosyl-d-mannose

External chemical identifiers:
CID:21123109, ChEBI:47939, ZINC:ZINC000100066122, FDASRS:37556WZ8OH, SureChEMBL:SCHEMBL619538

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Chemical structure information

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

InChI:
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1

InChIKey:
DKXNBNKWCZZMJT-VOXHDCLVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides

NP-Likeness score: 2.49

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Chemical structure download