Summary

IMPPAT Phytochemical identifier: IMPHY009685

Phytochemical name: (5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromen-4-one

Synonymous chemical names:
(7r,8s)-stereoisomer(iso-agarotetrol)

External chemical identifiers:
CID:101625624

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Chemical structure information

SMILES:
O[C@H]1[C@H](O)[C@@H](O)c2c([C@@H]1O)c(=O)cco2

InChI:
InChI=1S/C9H10O6/c10-3-1-2-15-9-4(3)5(11)6(12)7(13)8(9)14/h1-2,5-8,11-14H/t5-,6+,7-,8+/m0/s1

InChIKey:
GCRIPOLZIAPYKV-FKSUSPILSA-N

DeepSMILES:
O[C@H][C@H]O)[C@@H]O)cc[C@@H]6O))c=O)cco6

Functional groups:
CO, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2c1CCCC2

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.927

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Chemical structure download