Neohesperidin
precursor
Showing entry for Neohesperidin
Identification
- PhytoHub ID
- PHUB000395
- Name
- Neohesperidin
- Systematic Name
- Not Available
- Synonyms
- Hesperetin 7-O-neohesperidoside
- CAS Number
- Not Available
- Average Mass
- 610.565
- Monoisotopic Mass
- 610.189770395
- Chemical Formula
- C28H34O15
- 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}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- ARGKVCXINMKCAZ-NXNSLOOGSA-N
- InChI Identifier
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
- SMILES
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
- Structure
Structure for Neohesperidin
Calculated Properties
- Solubility (ALOGPS)
- 3.37e+00 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- -0.27
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 234.28999999999996
- Refractivity
- 140.76700000000002
- Polarizability
- 60.12695591410424
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092569339441
- pKa (strongest acidic)
- 8.609506981435558
- 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'-O-methylated flavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Chromones", "Disaccharides", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "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", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Disaccharide", "Ether", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.6251240735);(73.0289544,0.5109377228);(87.04460446,0.5544825992);(123.0446045,0.7389066843);(125.0602545,0.5145225416);(147.0657338,3.486225578);(149.0602545,1.337094942);(151.0759046,1.671510505);(153.0187836,0.7840593047);(163.0606485,1.106920753);(165.0762985,2.329273925);(167.0708192,0.9260782419);(285.0762985,7.979270469);(285.0762985,1.507892871);(287.0555631,1.061092442);(287.0919486,0.9406080578);(303.0868632,24.00197806);(309.1185573,1.008813994);(315.0716071,0.7086821315);(429.1185573,1.354726288);(433.1346012,0.8225459282);(447.1291219,2.23884327);(447.1291219,9.89940369);(449.1083865,0.519498799);(449.144772,0.7061406988);(461.1295159,1.590199855);(465.1396866,11.75409207);(579.1713807,0.5669807603);(593.1870307,7.495936135);(593.1870307,2.377576129);(611.1975954,8.880581472) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (123.0446045,0.6701867216);(125.0602545,0.5972113008);(129.0551691,1.056338723);(137.023869,3.848466869);(147.0657338,3.624252224);(149.0602545,1.012481533);(151.0759046,1.73794729);(153.0187836,2.237195024);(153.0551691,0.786617859);(163.0606485,2.513077212);(165.0762985,1.314825065);(177.0551691,0.7681499634);(271.0606485,0.6223829115);(273.0762985,3.94328008);(285.0762985,2.850420532);(285.0762985,12.34395487);(287.0555631,2.477245377);(299.0766924,1.628043357);(301.0712131,1.233960457);(303.0868632,32.40881593);(313.0923425,0.6044949618);(315.0716071,1.343007599);(429.1185573,0.9895609965);(435.1291219,0.8429206161);(447.1291219,5.057336385);(447.1291219,4.50649137);(449.1083865,0.5690753924);(465.1396866,6.006457536);(581.1870307,0.6459419795);(593.1870307,1.039961955);(593.1870307,0.7198979088) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.341721299);(73.0289544,1.18195665);(87.04460446,1.418053529);(103.0395191,1.123181079);(123.0446045,5.208592787);(131.0708192,1.162404839);(137.023869,2.226339452);(147.0657338,3.349400103);(149.0602545,4.737837882);(151.0759046,5.72383322);(153.0187836,4.703504682);(155.0344337,2.286096375);(161.0449984,1.900771853);(163.0606485,7.844721927);(165.0762985,1.144504925);(167.0708192,2.808212532);(193.0500838,1.192459689);(271.0817778,3.718920548);(285.0762985,5.333930308);(285.0762985,3.407595417);(287.0555631,3.29888746);(287.0766924,2.950377426);(287.0919486,1.289418948);(301.0712131,1.083551403);(303.0868632,17.03491174);(311.1494635,1.043039606);(313.0923425,2.835757793);(315.0716071,2.461589677);(447.1291219,1.795956598);(447.1291219,2.847100128);(593.1870307,1.545370125) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.769211339);(57.03403978,0.9500319451);(73.0289544,2.167146982);(87.00821896,2.403535203);(87.04460446,1.643548011);(89.02386902,0.8318827467);(103.0395191,1.060499417);(117.0551691,1.424471479);(123.0446045,1.110866395);(133.0500838,0.8051739386);(145.0500838,2.691900994);(163.0606485,7.852562299);(279.1079926,1.517822061);(283.0606485,2.749852979);(285.039913,1.726775076);(295.1029072,1.137626499);(301.0712131,15.63246884);(325.0712131,1.539731219);(341.0661278,2.200722632);(355.0817778,0.8425902237);(371.0766924,1.842660029);(431.1189512,1.341338577);(445.1134719,9.020027437);(463.1240366,7.283558678);(505.1346012,2.061851322);(507.1502513,0.8792135868);(521.1295159,1.0988336);(523.1451659,0.7776151164);(579.1713807,0.8849284248);(591.1713807,5.674530579);(609.1819454,16.07702238) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.044749828);(59.01330434,1.790959346);(73.0289544,2.224558258);(87.00821896,1.109135265);(89.02386902,3.528368712);(117.0551691,0.8853526341);(133.0500838,2.095543669);(145.0500838,9.298921139);(161.0449984,2.071013407);(163.0606485,11.91293311);(259.0606485,1.150513376);(269.0449984,0.9616374487);(269.0661278,0.7644146682);(271.0606485,0.8591605487);(283.0606485,1.860655984);(285.039913,8.226819766);(285.0610424,0.936840723);(301.0712131,20.72952376);(327.0868632,1.453167792);(343.0817778,1.778143252);(373.0923425,1.149693987);(431.0978218,0.9394664799);(433.1134719,1.017462105);(445.1134719,4.975035346);(445.1134719,0.9223897953);(447.0927364,2.906702362);(463.1240366,6.217265472);(577.1557306,0.9409209338);(579.1713807,0.7775487189);(591.1713807,4.073065772);(609.1819454,1.398036339) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.019245613);(43.01838972,5.691923362);(45.03403978,1.103196472);(55.01838972,1.723930052);(56.99765427,1.729044773);(57.03403978,3.344427667);(59.01330434,3.361204742);(71.01330434,1.358619091);(73.0289544,6.199440897);(85.0289544,1.159819722);(87.04460446,1.044390842);(89.02386902,1.236002813);(103.0395191,2.336165008);(123.0446045,1.493565189);(133.0500838,1.261097295);(145.0500838,4.107148946);(147.0293483,2.344333089);(149.0602545,2.307766903);(161.0449984,2.194479439);(163.0606485,8.043885471);(257.0449984,1.171179237);(259.0606485,1.61222915);(269.0449984,1.930117054);(283.0606485,1.418923217);(285.039913,9.596097169);(299.0555631,1.239893983);(301.0712131,24.16379455);(341.0661278,1.080265543);(431.0978218,1.034844675);(447.0927364,1.235836783);(463.1240366,1.457131251) |
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