Compound: Neoeriocitrin
SMILES: O=C1c2c(O[C@@H](C1)c3cc(O)c(O)cc3)cc(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C)O)CO)cc2O
InChIKey: OBKKEZLIABHSGY-DOYQYKRZSA-N
Synonyms: Neoeriocitrin, 13241-32-2, Eriodictyol 7-O-neohesperidoside, CHEBI:7502, DTXSID70157530, (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one, (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one, (2S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one, (2S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one, RefChem:165236, DTXCID1080021, 236-215-3, eriodictyol-7-neohesperidoside, Eriodictyol 7-neohesperidoside, Eriodictyol-7-O-neohesperidoside, CHEMBL3609603, (S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxychroman-4-one, MFCD32661901, (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, AC1L3FPQ, Isoeriocitrin, EINECS 236-215-3, Eriocitrin Impurity 1, Neoeriocitrin (Standard), SureCN7203878, MEGxp0_001062, orb1297542, orb3140736, SCHEMBL7203878, Neoeriocitrin, ~95% (HPLC), SCHEMBL29366330, ACon1_000964, HY-N4119R, EX-A6775, HY-N4119, MSK40164, BDBM50597717, AKOS037514509, EBC-616633, FS-7651, NCGC00169807-01, (2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one, OE137775, Neoeriocitrin, analytical reference material, CS-0032132, NS00024212, C09805, BRD-K49062828-001-01-6, Q13564785, Neoeriocitrineriodictyol-7-neohesperidoside; Eriodictyol 7-neohesperidoside, 3',4',5,7-Tetrahydroxy-flavanone 7-[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside], (S)-3',4',5,7-Tetrahydroxyflavanone-7-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside], (S)-7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-4H-benzopyran-4-one
Theoretical properties:
molecular_formula: C27H32O15
molecular_weight: 596.5 g/mol
exact_mass: 596.17412031 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 6
heavy_atom_count: 42
topological_polar_surface_area: 245 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Neoeriocitrin is a flavanone glycoside that is eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a member of 4'-hydroxyflavanones, a neohesperidoside, a trihydroxyflavanone, a disaccharide derivative and a flavanone glycoside. It is functionally related to an eriodictyol.
chebi: A flavanone glycoside that is  eriodictyol substituted by a 2-<em>O</em>-(6-deoxy-α-<small>L</small>-mannopyranosyl)-β-<small>D</small>-glucopyranosyl residue at position 7 via a glycosidic linkage.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Neoeriocitrin is a 7-O-glycoside of the flavanone eriodictyol and the disaccharide neohesperidose (α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranose).
Note that the 'neo' in the name in this case does not refer to the position of the B-ring (which is not in a neo position), but refer to the glycosyl moiety.