Summary

IMPPAT Phytochemical identifier: IMPHY005228

Phytochemical name: Turgorin

Synonymous chemical names:
turgorin

External chemical identifiers:
CID:442990, ChEBI:9780

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COS(=O)(=O)[O-])Oc1c(O)cc(cc1O)C(=O)O

InChI:
InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1

InChIKey:
PCNPDUJUHNLVNS-YANYRWCTSA-M

DeepSMILES:
O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))COS=O)=O)[O-]))))))OccO)cccc6O)))C=O)O

Functional groups:
CO, COS(=O)(=O)[O-], cC(=O)O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.439

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Chemical structure download