3-Methoxy-tyramine-betaxanthin
precursor
Showing entry for 3-Methoxy-tyramine-betaxanthin
Identification
- PhytoHub ID
- PHUB000431
- Name
- 3-Methoxy-tyramine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 360.366
- Monoisotopic Mass
- 360.132136372
- Chemical Formula
- C18H20N2O6
- IUPAC Name
- (2S,4E)-4-[(2Z)-2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- SBHOSQZNRDXQAX-WSESCXGKSA-N
- InChI Identifier
InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1
- SMILES
[H][C@]1(C\C(=C/C=N\CCC2=CC(OC)=C(O)C=C2)C=C(N1)C(O)=O)C(O)=O
- Structure
Structure for 3-Methoxy-tyramine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 8.05e-02 g/l
- LogS (ALOGPS)
- -3.65
- LogP (ALOGPS)
- 2.19
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 128.45000000000002
- Refractivity
- 95.5455
- Polarizability
- 36.702226938874816
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 11.808104465011787
- pKa (strongest acidic)
- 3.8406675858868136
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Amino acids", "Anisoles", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hydrocarbon derivatives", "L-alpha-amino acids", "Methoxybenzenes", "Organic oxides", "Organopnictogen compounds", "Phenoxy compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
- External Descriptor Annotations
- ["Betaxanthins", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aldimine", "Alkyl aryl ether", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Anisole", "Aromatic heteromonocyclic compound", "Azacycle", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Enamine", "Ether", "Hydrocarbon derivative", "Hydropyridine", "Imine", "L-alpha-amino acid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol ether", "Phenoxy compound", "Propargyl-type 1,3-dipolar organic compound", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (137.0602545,1.026462078);(149.0602545,0.8608522407);(150.0555035,0.8346521839);(151.0759046,8.501546641);(164.0711536,0.6706075866);(166.0868036,5.845312971);(168.0296827,1.035491622);(168.1024537,1.729909384);(170.0453327,0.774361769);(178.0868036,0.5622679274);(182.0453327,0.7724787988);(188.0711536,0.517039205);(192.0296827,1.026282266);(192.1024537,1.016867373);(194.0453327,2.950050702);(196.0609828,0.5135505337);(211.0718818,1.771970103);(226.0868036,0.5486668799);(237.0875319,0.5915824135);(269.1290028,1.226831114);(297.1239174,1.581898733);(299.1395675,0.5017470538);(301.118832,0.5528004249);(313.118832,0.701628301);(315.1344821,14.41645475);(317.1501322,0.9608429992);(325.118832,0.8575588697);(329.1137466,1.09459354);(331.1293967,0.7768905091);(343.1293967,6.385406044);(361.1399614,39.39339498) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (119.0496898,1.193067473);(121.0653399,1.566315964);(124.0398534,1.960418884);(137.0602545,1.168610374);(149.0602545,4.03314946);(150.0555035,12.75313579);(151.0759046,16.24745685);(162.0555035,1.212905558);(165.0664025,1.679673983);(166.0868036,7.697042258);(168.0296827,1.901863641);(176.0347681,1.265792208);(178.0504181,0.9598119681);(178.0868036,2.044561196);(192.0296827,1.212348926);(194.0453327,13.74165883);(196.0609828,1.750444103);(211.0718818,0.9779059635);(223.0718818,1.073949397);(230.1181038,1.00441418);(242.1181038,1.381979281);(244.1337538,1.043926999);(269.1290028,2.943941874);(285.1239174,1.04443471);(297.1239174,1.202413077);(315.1344821,8.102330683);(317.1501322,1.165576622);(329.1137466,1.228478778);(331.1293967,1.298730697);(343.1293967,1.372350926);(361.1399614,3.771309341) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,3.907929979);(53.03912516,2.172839728);(77.03912516,1.700920995);(79.05477522,2.798835304);(107.0496898,2.795240655);(112.0398534,1.998279767);(119.0496898,2.803906074);(121.0653399,3.054470067);(122.0242034,2.502972914);(123.0446045,2.009116128);(124.0398534,4.943283591);(125.0602545,1.34257997);(133.0653399,1.622077071);(135.0446045,2.456411318);(136.0398534,7.346543907);(137.0602545,7.927746945);(149.0602545,3.272757893);(150.0555035,6.06407787);(151.0759046,12.16714063);(163.0507525,5.142216838);(166.0868036,2.984531572);(177.0664025,1.792634147);(194.0453327,1.890352144);(226.0868036,3.163063447);(230.1181038,2.95144449);(242.1181038,2.124843967);(269.1290028,1.604209372);(287.103182,1.375696093);(299.103182,1.344424434);(317.1501322,1.434824687);(329.1137466,1.304628005) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.0289544,0.2895969004);(135.0446045,0.5406984824);(136.0398534,0.2743114986);(137.0602545,3.095074869);(138.0555035,0.6749319577);(149.0602545,0.2999001267);(150.0555035,0.3518153341);(162.0555035,0.4168209461);(163.0507525,0.2742391872);(164.0711536,2.897946851);(165.0664025,0.765103974);(166.0868036,3.967942445);(168.1024537,0.5137874947);(180.0296827,0.4955555714);(182.0453327,2.57904973);(192.0296827,0.7045623197);(194.0453327,0.6755171247);(196.0609828,1.079648927);(209.0562318,4.271544806);(269.1290028,0.4072494418);(271.1446528,1.488766953);(297.1239174,0.5590248145);(299.103182,1.039842434);(313.118832,1.650703706);(315.1344821,12.14354687);(327.0980966,0.2978796582);(341.1137466,2.210181507);(342.0977622,0.3042092064);(343.0930112,0.9009755391);(343.0930112,0.5880880325);(359.1243113,54.24148329) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (121.0289544,2.935895524);(135.0446045,1.247095047);(136.0398534,2.317363176);(137.0602545,6.038299249);(138.0555035,2.722207104);(150.0555035,2.503520503);(162.0555035,0.8260632487);(163.0507525,2.322703173);(164.0711536,3.305182026);(165.0664025,3.427356642);(166.0868036,5.535330055);(168.1024537,0.8471681737);(180.0296827,0.9805764226);(182.0453327,5.354383113);(191.0456671,0.9103333636);(192.0296827,1.36991324);(207.0405817,1.208274799);(209.0562318,8.901938905);(269.1290028,2.063241276);(271.1446528,2.482714515);(297.1239174,0.9639708907);(299.103182,4.57583909);(311.103182,1.057200251);(313.118832,2.511794376);(315.1344821,10.03929122);(317.1137466,0.8245256287);(327.0980966,1.013093941);(341.1137466,1.282839643);(343.0930112,1.036018596);(343.0930112,2.83720769);(359.1243113,16.55865911) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,2.670453887);(44.99765427,3.633165705);(70.02928875,1.11778532);(86.02420337,3.319959806);(88.03985343,1.940793722);(120.0449388,2.053405198);(121.0289544,2.182239858);(122.0605889,2.074080626);(123.0446045,1.351862579);(134.0605889,2.584077522);(135.0446045,1.331066945);(136.0398534,3.233045775);(137.0602545,1.920396601);(138.0555035,1.226793804);(142.0140326,1.606347751);(148.0398534,4.489962682);(149.0602545,1.400911844);(150.0555035,12.25535042);(161.0351024,1.781043816);(162.0555035,4.579438521);(163.0507525,8.535075602);(164.0711536,3.98882316);(165.0664025,7.502489876);(166.0868036,2.659386152);(168.0296827,1.824383441);(177.0664025,2.430726518);(182.0453327,1.680069758);(191.0456671,1.258863724);(192.0296827,3.242352265);(209.0562318,7.91303128);(299.103182,2.21261584) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Swiss chard | Vegetables, Leaf vegetables | 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