Summary

IMPPAT Phytochemical identifier: IMPHY001213

Phytochemical name: Conduritol A

Synonymous chemical names:
conduritol a, conduritol a (cyclic alcohol), conduritol-a

External chemical identifiers:
CID:10290861, ChEMBL:CHEMBL308805, ChEBI:67221, ZINC:ZINC000022055080, FDASRS:QL4Q1FZ32P, SureChEMBL:SCHEMBL12679330, MolPort-003-846-014

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Chemical structure information

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

InChI:
InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5+,6-

InChIKey:
LRUBQXAKGXQBHA-GUCUJZIJSA-N

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

Functional groups:
CC=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Polyols

NP Classifier Class: Cyclitols

NP-Likeness score: 1.685

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Chemical structure download