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7-Hydroxy-2-oxo-2H-chromen-6-yl hexopyranoside

PubChem CID: 5351506

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Compound Synonyms NSC26665, 7-Hydroxy-2-oxo-2H-chromen-6-yl hexopyranoside, SCHEMBL2894, Oprea1_018958, CHEMBL359043, SCHEMBL13096303, SCHEMBL20179973, DTXSID50859464, BDBM237203, HMS3651K16, 6,7-Dihydroxycoumarin-6-glucoside, ALBB-035706, BBL028115, STL372810, ZINC00001368, AKOS024282472, NCGC00017242-02, NCGC00142472-01, 7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-y loxy)]chromen-2-one, LS-14393, Aesculin (Esculetin, Cichorigenin, Esculetol), AH-034/11107027, 7-Hydroxy-2-oxo-2H-1-benzopyran-6-yl hexopyranoside, 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1- benzopyran-2-one
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 24.0
Description Vitamin C2 is generally considered a bioflavanoid, related to vitamin P Aesculin is a glucoside that naturally occurs in the horse chestnut (Aesculus hippocastanum), California Buckeye (Aesculus californica) and in daphnin (the dark green resin of Daphne mezereum). Aesculin is found in many foods, some of which are barley, mugwort, chicory, and lentils.
Isotope Atom Count 0.0
Molecular Complexity 495.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q9NUW8
Iupac Name 7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C15H16O9
Prediction Swissadme 0.0
Inchi Key XHCADAYNFIFUHF-UHFFFAOYSA-N
Fcsp3 0.4
Logs -1.985
Rotatable Bond Count 3.0
Logd -0.055
Synonyms 6,7-Dihydroxycoumarin 6-glucoside, Aesculin, Bicolorin, Crataegin, Enallachrome, Escosyl, Esculetin 6-&beta, -D-glucoside, Esculetin 6-b-D-glucoside, Esculetin 6-beta-D-glucoside, Esculetin 6-O-glucoside, Esculin, Esculine, Esculoside, Polychrom, Polychrome, Vitamin C2
Compound Name 7-Hydroxy-2-oxo-2H-chromen-6-yl hexopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 340.079
Formal Charge 0.0
Monoisotopic Mass 340.079
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 340.28
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -0.6110941333333333
Inchi InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
Smiles C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0