precursor

Showing entry for Neoeriocitrin

Identification

PhytoHub ID
PHUB000394
Name
Neoeriocitrin
Systematic Name
Not Available
Synonyms
  • Eriodictyol 7-O-neohesperidoside
CAS Number
Not Available
Average Mass
596.538
Monoisotopic Mass
596.17412033
Chemical Formula
C27H32O15
IUPAC Name
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
InChI Key
OBKKEZLIABHSGY-BEDUMGIKSA-N
InChI Identifier
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]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.42e+00 g/l
LogS (ALOGPS)
-2.13
LogP (ALOGPS)
-0.36
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
6
Polar Surface Area
245.28999999999996
Refractivity
136.28470000000002
Polarizability
57.67423136702547
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.61218262944907
pKa (strongest acidic)
8.536117144681361
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-7-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Aldehydes", "Alkyl aryl ethers", "Alkyl glycosides", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Catechols", "Chromones", "Disaccharides", "Fatty acyl glycosides of mono- and disaccharides", "Flavanones", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Alkyl glycoside", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Catechol", "Chromane", "Chromone", "Disaccharide", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.6125125958);(73.0289544,0.4791997638);(87.04460446,0.5415520942);(109.0289544,0.7120530236);(111.0446045,0.5306912131);(133.0289544,2.655125353);(135.0446045,1.292782515);(137.0602545,1.640323168);(147.0657338,3.451517781);(153.0187836,0.7672422592);(153.0551691,0.9039754228);(161.0449984,0.4964747337);(163.0606485,1.085974805);(165.0762985,2.285288903);(253.0500838,0.4324033399);(271.0606485,8.936808416);(273.0762985,0.496071974);(279.1079926,0.4622699293);(289.0712131,23.62584489);(309.1185573,0.9820704238);(315.0716071,0.6941374857);(415.1029072,1.325993334);(417.1185573,0.4970165109);(433.1134719,11.68608336);(433.1346012,0.8023004583);(435.1291219,1.18547417);(451.1240366,11.49459315);(461.1295159,1.549233612);(579.1713807,9.313146074);(579.1713807,0.4790014997);(597.1819454,8.582837749)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(111.0446045,0.6075122347);(121.0289544,0.6283370344);(123.0446045,2.169398133);(129.0551691,0.8442815818);(135.0446045,0.887164756);(137.023869,4.11992576);(137.0602545,1.653992261);(139.0395191,1.154041046);(147.0657338,3.735471725);(153.0187836,2.083795112);(163.0395191,0.7333764933);(163.0606485,2.4542004);(165.0762985,1.42286044);(253.0500838,1.274598977);(257.0449984,1.361094397);(259.0606485,4.861836702);(271.0606485,13.52459758);(287.0555631,0.9456673205);(289.0712131,30.89401821);(299.0766924,1.587849896);(309.1185573,0.5343045983);(313.0923425,0.5881899478);(315.0716071,1.312365164);(415.1029072,0.9144955944);(421.1134719,1.193052235);(433.1134719,9.059135255);(435.1291219,0.8841123491);(451.1240366,5.800857295);(567.1713807,0.7413596741);(579.1713807,1.507507526);(597.1819454,0.520600303)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(77.03912516,3.494426229);(87.04460446,1.490625979);(103.0395191,1.056404372);(109.0289544,2.299446056);(131.0708192,1.104834409);(133.0289544,14.72165984);(135.0446045,2.411288286);(137.023869,3.307779308);(137.0602545,3.705516074);(139.0395191,1.345248068);(139.0759046,1.024017422);(147.0657338,3.200623252);(153.0187836,3.586957167);(153.0551691,2.088583338);(155.0344337,1.530010803);(161.0449984,1.783350256);(163.0606485,7.406315038);(165.0762985,1.085754818);(179.0344337,1.322302382);(271.0606485,6.488627467);(271.0817778,3.277523624);(287.0766924,2.783599106);(289.0712131,14.78433213);(293.1025133,0.9799980181);(295.1181633,0.9799980181);(297.1338134,0.9799980181);(313.0923425,2.680032025);(315.0716071,2.328951941);(329.0872571,0.9909472439);(433.1134719,4.054720667);(579.1713807,1.706128644)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(56.99765427,2.716940322);(57.03403978,0.9322352099);(73.0289544,2.128593263);(87.00821896,2.358175089);(87.04460446,1.612790004);(89.02386902,0.8217804574);(103.0395191,1.046407408);(109.0289544,1.250549225);(117.0551691,1.400225773);(133.0500838,0.7943590103);(145.0500838,2.642855213);(163.0606485,7.665280667);(269.0449984,3.477787443);(279.1079926,1.489509914);(287.0555631,16.80452573);(295.1029072,1.116329299);(311.0555631,1.539425169);(325.1134719,0.6947707819);(327.0504777,2.2768452);(341.0661278,0.8363348098);(357.0610424,1.909852837);(431.0978218,9.053619121);(431.1189512,1.316294085);(449.1083865,7.310896114);(491.1189512,2.023368868);(493.1346012,1.111930717);(507.1138658,1.078316983);(509.1295159,0.7630575926);(565.1557306,0.767058724);(577.1557306,5.276732729);(595.1662953,15.78315224)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,1.046224663);(59.01330434,1.850566729);(73.0289544,2.214922809);(75.00821896,0.7077203832);(87.00821896,1.092709082);(89.02386902,3.480086163);(103.0395191,0.6985879554);(109.0289544,1.174479634);(117.0551691,0.8686653603);(133.0500838,2.330776624);(145.0500838,9.155639547);(161.0449984,2.112064407);(163.0606485,11.09756233);(243.0293483,0.8071219406);(245.0449984,2.072126044);(269.0449984,4.117726039);(269.0661278,0.8060905698);(285.0610424,0.9999487117);(287.0555631,26.75126453);(313.0712131,1.442659873);(325.1134719,0.7319113333);(329.0661278,2.346314274);(359.0766924,1.254799232);(419.0978218,0.8857531024);(431.0978218,6.503261127);(433.1134719,0.7058630413);(449.1083865,6.643008735);(521.1295159,0.6954467239);(577.1557306,2.972784582);(577.1557306,1.046034959);(595.1662953,1.387879499)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.039287953);(43.01838972,5.632217317);(45.03403978,1.084308528);(55.01838972,1.694414541);(56.99765427,1.699441805);(57.03403978,3.287167444);(59.01330434,3.305157198);(71.01330434,1.335358094);(73.0289544,6.124341113);(75.04460446,1.003208379);(85.0289544,1.139962364);(87.04460446,1.026509728);(89.02386902,1.239522895);(103.0395191,2.332015396);(109.0289544,2.980423328);(133.0500838,1.291271145);(135.0446045,3.355286836);(145.0500838,4.038911974);(147.0293483,2.304195772);(151.0395191,0.9876020297);(161.0449984,2.2462871);(163.0606485,7.301610431);(217.0500838,2.199705013);(243.0293483,1.426293762);(245.0449984,3.182308047);(269.0449984,4.880206551);(285.039913,1.869137554);(287.0555631,25.3984002);(327.0504777,1.123713948);(417.0821717,1.028692887);(449.1083865,1.443040665)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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