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Neoeriocitrin

PubChem CID: 114627

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Compound Synonyms Neoeriocitrin, 13241-32-2, Eriodictyol 7-O-neohesperidoside, eriodictyol-7-neohesperidoside, Eriodictyol 7-neohesperidoside, EINECS 236-215-3, CHEBI:7502, (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, CHEMBL3609603, DTXSID70157530, Eriodictyol-7-O-neohesperidoside, (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, (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, (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, AC1L3FPQ, Isoeriocitrin, (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, Neoeriocitrin (Standard), SureCN7203878, MEGxp0_001062, SCHEMBL7203878, DTXCID1080021, Neoeriocitrin, ~95% (HPLC), ACon1_000964, HY-N4119R, (S)-3',4',5,7-Tetrahydroxyflavanone-7-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside], EX-A6775, HY-N4119, MSK40164, BDBM50597717, AKOS037514509, FS-7651, NCGC00169807-01, OE137775, Neoeriocitrin, analytical reference material, CS-0032132, NS00024212, C09805, BRD-K49062828-001-01-6, Q13564785, Neoeriocitrineriodictyol-7-neohesperidoside, Eriodictyol 7-neohesperidoside, (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, 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one, Neoeriocitrin, 3',4',5,7-Tetrahydroxy-flavanone 7-[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]
Prediction Swissadme 0.0
Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Inchi Key OBKKEZLIABHSGY-DOYQYKRZSA-N
Fcsp3 0.5185185185185185
Rotatable Bond Count 6.0
Heavy Atom Count 42.0
Compound Name Neoeriocitrin
Description Isoeriocitrin, also known as eriodictyol 7-O-neohesperidoside, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isoeriocitrin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoeriocitrin can be found in lemon, which makes isoeriocitrin a potential biomarker for the consumption of this food product.
Prediction Hob Swissadme 0.0
Exact Mass 596.174
Formal Charge 0.0
Monoisotopic Mass 596.174
Isotope Atom Count 0.0
Molecular Complexity 924.0
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 596.5
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 11.0
Iupac Name (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
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -2.849964171428575
Inchi InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
Xlogp -0.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C27H32O15

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  • 10. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cadaba Trifoliata (Plant) Rel Props:Reference:
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  • 19. Outgoing r'ship FOUND_IN to/from Citrus Acida (Plant) Rel Props:Reference:
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  • 23. Outgoing r'ship FOUND_IN to/from Citrus Bergamia (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Citrus Chachiensis (Plant) Rel Props:Reference:
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  • 54. Outgoing r'ship FOUND_IN to/from Citrus Sudachii (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Citrus Tachibana (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Citrus Tamurana (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Citrus Tangemna (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Citrus Tangerina (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Citrus Tankan (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients
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  • 62. Outgoing r'ship FOUND_IN to/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Citrus X (Plant) Rel Props:Reference:
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  • 66. Outgoing r'ship FOUND_IN to/from Clerodendrum Chinense (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Clinopodium Bolivianum (Plant) Rel Props:Reference:
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  • 72. Outgoing r'ship FOUND_IN to/from Clinopodium Gracile (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Clinopodium Graveolens (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Clinopodium Nepeta (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Clinopodium Nubigenum (Plant) Rel Props:Reference:
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  • 77. Outgoing r'ship FOUND_IN to/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:
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  • 86. Outgoing r'ship FOUND_IN to/from Cynanchum Chinense (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Cyrtomium Fortunei (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Derris Trifoliata (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Dolichos Sinensis (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 92. Outgoing r'ship FOUND_IN to/from Drynaria Propinqua (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Drynaria Quercifolia (Plant) Rel Props:Reference:
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  • 135. Outgoing r'ship FOUND_IN to/from Thesium Chinense (Plant) Rel Props:Reference:
  • 136. Outgoing r'ship FOUND_IN to/from Tinospora Sinensis (Plant) Rel Props:Reference:
  • 137. Outgoing r'ship FOUND_IN to/from Toona Sinensis (Plant) Rel Props:Reference:
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  • 139. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
  • 140. Outgoing r'ship FOUND_IN to/from Verbascum Chinense (Plant) Rel Props:Reference:
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  • 143. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:
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