Isomangiferin
precursor
Showing entry for Isomangiferin
Identification
- PhytoHub ID
- PHUB001422
- Name
- Isomangiferin
- Systematic Name
- Not Available
- Synonyms
- 4-Glucosyl-1,3,6,7-tetrahydroxyxanthone
- 4-β-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one
- CAS Number
- 24699-16-9
- Average Mass
- 422.342
- Monoisotopic Mass
- 422.0849114
- Chemical Formula
- C19H18O11
- IUPAC Name
- 1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
- InChI Key
- CDYBOKJASDEORM-HBVDJMOISA-N
- InChI Identifier
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1
- SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O
- Structure
Structure for Isomangiferin
Calculated Properties
- Solubility (ALOGPS)
- 5.06e+00 g/l
- LogS (ALOGPS)
- -1.92
- LogP (ALOGPS)
- -0.13
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 2
- Polar Surface Area
- 197.36999999999998
- Refractivity
- 97.85819999999998
- Polarizability
- 39.48967579360199
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9791926292654223
- pKa (strongest acidic)
- 7.002617793909583
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 80840
- PubChem
- 5318597
- Chemistry Dashboard
- DTXSID30179435
- MetaboLights
- MTBLC80840
- PeakForestCompound
- 000870
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzopyrans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- 1-benzopyrans
- Direct Parent Name
- Xanthones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "C-glycosyl compounds", "Chromones", "Dialkyl ethers", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["C-glycosyl compound", "polyphenol", "xanthones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "C-glycosyl compound", "Chromone", "Dialkyl ether", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid", "Xanthone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (89.02386902,0.3608954996);(91.03951908,0.6376418736);(121.0500838,0.6217489044);(145.0500838,0.626363531);(147.0657338,0.3951728281);(159.0293483,0.6523978643);(161.0449984,0.3101951568);(163.0606485,2.865318015);(165.0762985,0.4682398284);(259.0242629,3.336353285);(261.039913,1.00396944);(271.0242629,0.9811360494);(273.039913,0.4501457377);(287.0191776,1.653287638);(287.0766924,0.292571529);(289.0348276,1.029254842);(315.0716071,0.4364804082);(317.0297422,0.3477247352);(319.0453923,0.6567403431);(347.0403069,0.8277441768);(349.055957,1.202805681);(361.055957,0.6253690758);(363.0716071,0.6707749053);(381.0821717,0.2944629887);(387.0716071,2.659432972);(391.0665217,0.6215659178);(393.0821717,0.4353701528);(393.0821717,0.4051789022);(405.0821717,17.40180459);(405.0821717,9.452029003);(423.0927364,48.27782412) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,6.225817488);(45.03403978,2.924973172);(47.04968984,0.8134314519);(55.01838972,1.813994752);(57.03403978,0.9695441627);(71.01330434,0.8706869527);(73.0289544,3.285261706);(75.04460446,1.586046515);(85.0289544,0.7070634798);(103.0395191,1.331791101);(135.0657338,0.5940484286);(145.0500838,5.903841357);(147.0657338,0.6194254806);(163.0606485,8.461191556);(259.0242629,1.200032067);(261.039913,0.988454361);(271.0242629,6.413189149);(273.039913,2.862703315);(287.0191776,1.475195276);(289.0348276,2.000000804);(301.0348276,0.6783829399);(331.0453923,0.8069964454);(333.0610424,0.631835126);(375.0716071,1.071202781);(387.0716071,8.975148859);(391.0665217,0.9416722113);(393.0821717,0.8561813731);(393.0821717,2.593146627);(405.0821717,9.661797725);(405.0821717,10.46017223);(423.0927364,12.27677111) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,3.520928267);(45.03403978,1.408998833);(56.99765427,1.7973391);(59.01330434,5.460864024);(61.0289544,2.341748914);(73.0289544,1.669282128);(87.00821896,1.710699637);(89.02386902,3.491680772);(109.0289544,1.986204716);(147.0657338,2.000568854);(153.0187836,1.996143759);(219.0293483,2.147799189);(231.0293483,3.467158478);(245.0086129,7.178941571);(259.0242629,7.615084121);(261.039913,1.823540436);(269.0086129,2.308636522);(271.0242629,7.739169954);(273.039913,5.879823721);(275.0555631,2.283786032);(277.0712131,1.870287741);(279.0868632,1.870287741);(287.0191776,12.52963599);(289.0348276,3.228762516);(295.0817778,1.374955885);(331.0453923,1.676323925);(333.0610424,1.616999833);(363.0716071,1.529501655);(365.0872571,1.51197479);(387.0716071,2.718675092);(405.0821717,2.244195802) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.6008183357);(43.01838972,1.413447989);(45.03403978,0.6535308036);(59.01330434,0.8836442796);(73.0289544,1.104895175);(85.0289544,0.5323046051);(89.02386902,1.790330238);(103.0395191,0.9362309081);(119.0344337,1.333040856);(121.0500838,0.3855723802);(133.0500838,0.5472749633);(151.0031336,0.5334654827);(161.0449984,0.5860680298);(163.0606485,0.473198275);(259.0242629,7.245540762);(269.0661278,0.5451130597);(271.0242629,0.6891066851);(287.0191776,2.552269677);(301.0348276,2.983604478);(313.055957,0.4208099986);(317.0297422,1.652117798);(331.0453923,1.077911148);(347.0403069,1.467929746);(359.0403069,0.4003597831);(361.055957,1.797187391);(361.055957,0.4988580643);(389.0508716,1.128247937);(391.0665217,4.347904871);(403.0665217,5.157450137);(403.0665217,4.708941429);(421.0770864,51.55282472) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,6.336687784);(45.03403978,1.952104185);(59.01330434,4.420895932);(71.01330434,2.123277483);(73.0289544,9.046593577);(85.0289544,1.203224008);(87.04460446,2.038808683);(101.023869,1.482850783);(103.0395191,3.765545734);(133.0500838,1.405698841);(145.0500838,1.38857473);(151.0031336,1.445680485);(161.0449984,1.442426678);(163.0606485,1.469098455);(259.0242629,8.594839344);(271.0242629,3.156294455);(287.0191776,4.102592797);(299.0191776,1.531243415);(301.0348276,5.924484963);(329.0297422,1.909240397);(331.0453923,1.216363923);(331.0453923,3.705674427);(333.0610424,1.42278882);(359.0403069,1.268335461);(361.055957,1.766666814);(361.055957,1.387010361);(389.0508716,1.359106611);(391.0665217,3.450063791);(403.0665217,4.605567889);(403.0665217,4.347292023);(421.0770864,10.73096715) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,5.023216361);(43.01838972,15.97782869);(45.03403978,3.008913381);(56.99765427,1.577486671);(59.01330434,10.18287454);(71.01330434,2.000027244);(73.0289544,3.085440448);(89.02386902,2.058223431);(107.0133043,1.953046754);(131.0344337,4.663466846);(145.0500838,1.843770648);(151.0031336,2.91162031);(217.0136983,4.586419008);(219.0293483,1.589952178);(241.0136983,1.258544354);(257.0086129,1.320583507);(259.0242629,9.471737688);(269.0661278,1.614812542);(271.0242629,3.940250513);(273.039913,2.136075254);(287.0191776,3.890597169);(299.0191776,1.108208033);(301.0348276,1.91749038);(303.0504777,1.490550433);(317.0297422,1.588867169);(319.0453923,1.680302015);(331.0453923,2.046476602);(347.0403069,1.202623902);(351.0716071,1.109197646);(359.0403069,1.620214209);(379.0665217,2.141182071) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Mango | Fruit, Tropical fruits | Publications | Show |
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