Compound: Esculin
SMILES: O=c1oc2c(cc(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)c(c2)O)cc1
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
Synonyms: Esculin, 531-75-9, Esculetin 6-O-glucoside, 6,7-Dihydroxycoumarin 6-glucoside, Esculetin 6-beta-D-glucoside, 6,7-Dihydroxycoumarin-6-O-glucoside, 7-Hydroxy-6-cumarinyl-glucosid, 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin, 1Y1L18LQAF, CHEBI:4853, DTXSID7045318, NSC-26665, DTXCID5025318, 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside, 2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-, 7-hydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, RefChem:35731, 208-517-5, 686-183-3, aesculin, Bicolorin, Enallachrome, Crataegin, Escosyl, Esculine, Vitamin C2, (-)-Esculin, 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one, 7-hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one, Esculetin 6-b-D-glucoside, Aesculinum, 7-Hydroxy-6-glucosyloxy-2H-chromene, 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-, 6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one, 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one, ESCULOSIDE [JAN], Venoplant, C15H16O9, MFCD00006879, Aesculetin glukosid, 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one, UNII-1Y1L18LQAF, Esculina, CCRIS 5724, SR-01000633930, esculetin glukosid, Esculin CRS, NCGC00016491-01, CAS-531-75-9, Aesculin (Esculin), EINECS 208-517-5, Esculin (Standard), 7-Hydroxy-6-glucosyloxy-2H-chromen, Esculin - Anhydrous, NSC 26665, Spectrum_000361, ESCULIN [MI], Spectrum2_000576, Spectrum3_000731, Spectrum4_001923, Spectrum5_000845, AESCULINUM [HPUS], SCHEMBL2893, ESCULOSIDE [WHO-DD], BSPBio_002282, KBioGR_002266, KBioSS_000841, DivK1c_000956, SPECTRUM1500901, SPBio_000392, CHEMBL482581, orb1944124, SCHEMBL29350403, BCBcMAP01_000202, Esculetin 6-.beta.-D-glucoside, Esculetin-6-?-D-glucopyranoside, HMS502P18, HY-N0188R, KBio1_000956, KBio2_000841, KBio2_003409, KBio2_005977, KBio3_001502, NINDS_000956, HMS1921M16, EX-A6781, HY-N0188, Tox21_110453, BDBM50480261, CCG-38501, EBC-12127, MSK158084, MSK158084-100AW, s2258, AKOS015895151, DB13155, SDCCGMLS-0066653.P001, IDI1_000956, SMP1_000008, NCGC00094874-04, 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy- 6-(hydroxymethyl)-2-tetrahydropyranyl]oxy}-2-chromenone, ME163640, CS-0007892, NS00009922, 7-Hydroxycoumarin-6-yl beta-D-Glucopyranoside, C09264, EN300-116211, 6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-cumarin, Esculin Solution in Acetonitrile/Water, 100ug/mL, Q376432, SR-01000633930-1, SR-01000633930-3, BRD-K51742987-001-02-3, BRD-K51742987-002-02-1, Esculin, European Pharmacopoeia (EP) Reference Standard, Z1494829512, 6-(|_-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one, 7-Hydroxy-2-oxo-2H-1-benzopyran-6-yl beta-D-glucopyranoside, 7OU
Theoretical properties:
molecular_formula: C15H16O9
molecular_weight: 340.28 g/mol
exact_mass: 340.07943208 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 205 °C
Descriptions:
pubchem: Esculin is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It is functionally related to an esculetin.
chebi: A hydroxycoumarin that is the 6-<em>O</em>-β-<small>D</small>-glucoside of esculetin.
chembl: ESCULIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Bile Esculin Agar (BEA) is a selective differential agar used to isolate and identify members of the genus Enterococcus, formerly part of the "group D streptococci" (enterococci were reclassified in their own genus in 1984).