Poncirin
precursor
Showing entry for Poncirin
Identification
- PhytoHub ID
- PHUB000397
- Name
- Poncirin
- Systematic Name
- Not Available
- Synonyms
- Citrifolioside
- Isosakuranetin 7-O-neohesperidoside
- CAS Number
- Not Available
- Average Mass
- 594.566
- Monoisotopic Mass
- 594.194855775
- Chemical Formula
- C28H34O14
- 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-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- NLAWPKPYBMEWIR-YZOWQMJMSA-N
- InChI Identifier
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
- SMILES
COC1=CC=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 Poncirin
Calculated Properties
- Solubility (ALOGPS)
- 2.32e+00 g/l
- LogS (ALOGPS)
- -2.41
- LogP (ALOGPS)
- -0.13
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 7
- Polar Surface Area
- 214.05999999999997
- Refractivity
- 138.78610000000003
- Polarizability
- 59.329417106924645
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092569339441
- pKa (strongest acidic)
- 8.63889578238621
- 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", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Chromones", "Disaccharides", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "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", "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", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "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 | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | medium | View Spectrum | (285.0773,0.999);(327.0885,0.055);(593.1871,0.046) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (71.051,0.08);(85.0292,0.157);(129.0565,0.078);(135.0823,0.035);(153.0197,0.607);(161.062,0.157);(195.03,0.081);(219.0305,0.035);(263.0555,0.033);(287.0923,0.999);(329.1025,0.049);(397.1268,0.035);(415.1381,0.033);(431.1361,0.031);(433.1499,0.072);(449.1442,0.078);(595.2026,0.033) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (151.0048,0.103);(164.0128,0.13);(270.056,0.093);(285.0782,0.999);(593.1871,0.872) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.622653834);(73.0289544,0.5089539233);(87.04460446,0.5522630268);(109.0653399,0.540397236);(133.0653399,1.319752988);(135.08099,1.64745262);(147.0657338,3.472747342);(151.0759046,0.9251099882);(153.0187836,0.7819589602);(163.0606485,1.102924269);(165.0762985,2.319846262);(269.0813839,9.300361045);(271.0606485,1.071147087);(271.097034,0.9370460186);(287.0919486,24.07101419);(309.1185573,1.004584698);(315.0716071,0.706055036);(413.1236426,0.9062163669);(413.1236426,0.6549888421);(415.1392927,0.5057466395);(431.1342073,7.535682386);(431.1342073,4.474869841);(433.1134719,0.5178724086);(433.1346012,0.8192258961);(433.1498574,0.6059782724);(433.1498574,0.6021505616);(449.144772,11.70880353);(461.1295159,1.583631083);(563.1764661,0.7344256928);(577.1921161,9.627916462);(595.2026808,8.838223499) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (109.0653399,0.6825407659);(129.0551691,1.038369313);(133.0653399,1.050574578);(135.08099,1.814883489);(137.023869,4.147830273);(137.0602545,0.8395436859);(147.0657338,3.563587015);(153.0187836,2.351502984);(161.0602545,0.82394942);(163.0606485,2.489356152);(165.0762985,1.296227765);(181.0712131,0.5029703533);(255.0657338,1.289975967);(269.0813839,15.10477252);(271.0606485,2.808072863);(271.097034,0.5114053726);(285.0762985,1.190311975);(287.0919486,34.21057938);(299.0766924,1.618800482);(309.1185573,0.5418598031);(313.0923425,0.604950046);(315.0716071,1.32830763);(413.1236426,0.6123946454);(431.1342073,2.06505675);(431.1342073,7.404911131);(433.1134719,0.5789783638);(433.1498574,0.8406942603);(441.1033011,0.479367312);(449.144772,6.015453992);(577.1921161,1.656775364);(595.2026808,0.5359963441) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.338021485);(73.0289544,1.178705033);(87.04460446,1.413207719);(103.0547752,1.596230189);(109.0653399,1.186915311);(131.0708192,1.158416091);(133.0653399,4.703535451);(135.08099,4.802637671);(137.023869,2.551980275);(137.0602545,1.611253634);(147.0657338,3.338053573);(151.0759046,2.912338392);(153.0187836,4.854369352);(155.0344337,2.404674891);(161.0449984,1.895485629);(163.0606485,7.820443407);(165.0762985,1.141160207);(177.0551691,1.667759134);(241.0500838,1.351426321);(255.0657338,1.838701039);(269.0813839,8.315474168);(271.0606485,3.469998872);(271.0817778,3.707088998);(271.097034,1.285489617);(285.0762985,1.150354515);(287.0766924,2.94134451);(287.0919486,17.05044726);(313.0923425,2.82683419);(315.0716071,2.453709294);(431.1342073,3.78448934);(577.1921161,2.249454426) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.805344807);(57.03403978,0.962201629);(73.0289544,2.194270867);(87.00821896,2.434883077);(87.04460446,1.664551082);(89.02386902,0.8402532484);(103.0395191,1.072951746);(107.0496898,1.229573755);(117.0551691,1.440639756);(145.0500838,2.725335836);(163.0606485,7.935256261);(267.0657338,2.855666913);(269.0449984,1.74429896);(279.1079926,1.537063386);(285.0762985,15.78351387);(295.1029072,1.152176371);(309.0762985,1.545665514);(325.0712131,2.205893197);(339.0868632,0.8452510066);(355.0817778,1.846922844);(429.1185573,7.685526341);(429.1185573,1.577950554);(431.1189512,1.358383194);(447.1291219,7.342898327);(489.1396866,0.9150181622);(489.1396866,1.173008558);(491.1553367,0.89041672);(505.1346012,1.112796665);(563.1764661,1.143284494);(575.1764661,5.708209158);(593.1870307,16.2707937) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.015422564);(59.01330434,1.740174463);(73.0289544,2.159232722);(87.00821896,1.08004955);(89.02386902,3.434768306);(107.0496898,0.794666582);(117.0551691,0.8527168453);(133.0500838,2.029301826);(145.0500838,9.045987811);(161.0449984,2.009710894);(163.0606485,11.29470403);(253.0500838,1.847960292);(255.0657338,1.301748904);(267.0657338,2.024424026);(269.0449984,8.262411253);(285.0610424,0.9089072727);(285.0762985,20.33638878);(311.0919486,1.393675453);(327.0868632,1.700556326);(357.0974279,1.112505961);(415.1029072,1.660114976);(417.1185573,1.131799575);(429.1185573,2.486590701);(429.1185573,3.321026695);(431.0978218,2.807344587);(431.1342073,1.089713168);(447.1291219,6.042379204);(561.160816,0.9675072541);(563.1764661,0.8319271962);(575.1764661,3.948961503);(593.1870307,1.367321276) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.791030226);(43.01838972,5.569962039);(45.03403978,1.07935942);(55.01838972,1.906736775);(56.99765427,1.691682534);(57.03403978,3.272162792);(59.01330434,3.288615867);(71.01330434,1.329262271);(73.0289544,6.066351259);(85.0289544,1.134758729);(87.04460446,1.021824274);(89.02386902,1.209978802);(103.0395191,2.286689532);(107.0496898,1.796349285);(133.0500838,1.235291513);(133.0653399,2.4340852);(145.0500838,4.018393479);(147.0293483,2.29367533);(161.0449984,2.149551824);(163.0606485,7.836959507);(215.0708192,1.783192641);(243.0657338,1.407297363);(253.0500838,2.060076668);(255.0657338,1.018230836);(267.0657338,1.217169618);(269.0449984,10.4150157);(283.0606485,1.208459245);(285.0762985,23.78185396);(325.0712131,1.058648128);(431.0978218,1.211295251);(447.1291219,1.426039929) |
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