Summary

IMPPAT Phytochemical identifier: IMPHY004559

Phytochemical name: 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid

Synonymous chemical names:
o-beta-d-glucopyranoside---tuberonic acid

External chemical identifiers:
CID:5281204, ZINC:ZINC000004642926

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC/C=CC[C@@H]2[C@H](CCC2=O)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1

InChIKey:
JFDNMLUPLXZXGV-RKAGECJXSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC/C=CC[C@@H][C@H]CCC5=O))))CC=O)O)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC1CC=CCCOC1CCCCO1

Scaffold Graph/Node level:
OC1CCCC1CCCCCOC1CCCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCC1CCCCC1

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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: Fatty acids

NP Classifier Superclass: Fatty acyl glycosides

NP Classifier Class: Fatty acyl glycosides of mono- and disaccharides

NP-Likeness score: 2.439

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Chemical structure download