Dopamine-betaxanthin
precursor
Showing entry for Dopamine-betaxanthin
Identification
- PhytoHub ID
- PHUB000441
- Name
- Dopamine-betaxanthin
- Systematic Name
- Not Available
- Synonyms
- Miraxanthin V
- miraxanthin-V
- CAS Number
- 5375-64-4
- Average Mass
- 346.339
- Monoisotopic Mass
- 346.116486308
- Chemical Formula
- C17H18N2O6
- IUPAC Name
- (4E)-4-[(2Z)-2-{[2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- PDKFHZWVCCZUIF-YJHWCPSBSA-N
- InChI Identifier
InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6-
- SMILES
OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C(O)=C2)C=C(N1)C(O)=O
- Structure
Structure for Dopamine-betaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 7.64e-02 g/l
- LogS (ALOGPS)
- -3.66
- LogP (ALOGPS)
- 2.22
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 139.45
- Refractivity
- 91.06320000000001
- Polarizability
- 34.88952504875862
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 11.706908236363846
- pKa (strongest acidic)
- 3.839038610201701
- 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
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- Alpha amino acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Amino acids", "Azacyclic compounds", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Shiff bases", "Tetrahydropyridines"]
- External Descriptor Annotations
- ["Betaxanthins", "catecholamine"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aldimine", "Alpha-amino acid", "Amine", "Amino acid", "Aromatic heteromonocyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Catechol", "Dicarboxylic acid or derivatives", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Imine", "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", "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 | (109.0289544,0.8335903354);(123.0446045,1.008732497);(135.0446045,0.8610753653);(137.0602545,8.525346577);(150.0555035,1.479224349);(152.0711536,5.815134926);(154.0868036,1.851515784);(164.0711536,0.556980734);(168.0296827,1.028826132);(170.0453327,0.7693228226);(174.0555035,0.5137291654);(176.0711536,0.4734115577);(178.0868036,1.010337232);(182.0453327,0.7674934846);(192.0296827,1.019719533);(194.0453327,2.931691202);(196.0609828,0.510208199);(211.0718818,1.760323303);(212.0711536,0.548258455);(223.0718818,0.4890273656);(237.0875319,0.5877951548);(255.1133527,1.215211055);(283.1082673,1.569414637);(285.1239174,0.4996806668);(287.103182,0.6062043014);(299.103182,0.6881507319);(301.118832,14.29688012);(303.1344821,0.9546917667);(311.103182,0.8540271129);(329.1137466,6.862474774);(347.1243113,39.11152066) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (107.0496898,1.143905259);(109.0289544,1.60829824);(123.0446045,1.516331412);(124.0398534,1.943392665);(135.0446045,3.961037842);(137.0602545,16.54088915);(148.0398534,1.451179282);(150.0555035,12.78377347);(152.0711536,7.57544832);(154.0868036,0.7422993828);(164.0711536,1.990106899);(165.0664025,1.681114058);(168.0296827,1.877753613);(176.0347681,1.253625626);(178.0504181,0.964089692);(192.0296827,1.198337939);(194.0453327,13.62086643);(196.0609828,1.726437855);(198.0766329,0.6873168655);(211.0718818,0.9627186074);(216.1024537,0.9927533855);(223.0718818,1.059041719);(228.1024537,1.38240778);(230.1181038,1.044822014);(255.1133527,2.946465875);(283.1082673,1.210243121);(301.118832,8.012765958);(303.1344821,1.152022332);(317.1137466,1.700610609);(329.1137466,1.586414058);(347.1243113,3.68353053) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,3.303850672);(53.03912516,2.204212047);(77.03912516,2.744452307);(79.05477522,5.09198038);(81.07042529,1.901066134);(92.05002419,1.561120495);(93.03403978,1.44618312);(94.06567426,1.449413656);(107.0496898,2.84333682);(109.0289544,6.611514493);(111.0446045,1.912784828);(112.0398534,1.871246513);(119.0496898,2.987903565);(122.0242034,2.343855657);(123.0446045,5.908600707);(124.0398534,4.623851129);(125.0602545,1.776836618);(135.0446045,2.808863807);(136.0398534,6.869599337);(137.0602545,11.39300206);(150.0555035,5.011079761);(152.0711536,2.611267049);(163.0507525,4.815319399);(177.0664025,1.678674053);(194.0453327,1.734432944);(212.0711536,2.676029642);(216.1024537,2.763448486);(228.1024537,1.98938591);(243.1133527,1.655144645);(255.1133527,1.463907474);(329.1137466,1.947636286) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.0289544,0.5569822431);(123.0446045,3.374445364);(125.0602545,0.2417509332);(135.0446045,0.3184715649);(136.0398534,0.2846795719);(138.0555035,0.6937651621);(148.0398534,0.4160439896);(150.0555035,2.941223368);(152.0711536,4.170498621);(154.0868036,0.5186864726);(163.0507525,0.281807474);(164.0711536,0.2313425178);(165.0664025,0.7731472728);(178.0504181,0.2202919027);(180.0296827,0.4926322415);(182.0453327,2.557474996);(184.0609828,0.2417509332);(192.0296827,0.6999799648);(194.0453327,0.6674944594);(196.0609828,1.073666908);(209.0562318,4.231278547);(255.1133527,0.4337249684);(257.1290028,1.604056574);(283.1082673,0.8398388979);(299.103182,1.641318895);(301.118832,12.51675939);(315.0980966,0.2329918709);(327.0980966,2.485845061);(328.0821122,0.3023893978);(329.0773611,0.8765879822);(345.1086613,54.07907246) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (121.0289544,1.367724207);(123.0446045,9.422352333);(135.0446045,0.6411750797);(136.0398534,2.575890059);(138.0555035,3.007515331);(148.0398534,0.743492716);(150.0555035,3.740596042);(152.0711536,7.004967838);(154.0868036,0.9613107696);(161.0351024,0.6140029816);(163.0507525,2.400580606);(164.0711536,0.6679900954);(165.0664025,3.582787272);(180.0296827,0.9986687274);(182.0453327,5.279943432);(191.0456671,0.9130158105);(192.0296827,1.386466516);(207.0405817,1.230568294);(209.0562318,8.565538498);(253.0977027,0.6726937769);(255.1133527,2.563420286);(257.1290028,3.310110376);(283.1082673,1.578749381);(287.103182,0.7788123222);(297.0875319,0.8055163944);(299.103182,2.570265102);(301.118832,11.5494868);(303.0980966,0.9657992974);(327.0980966,1.728984818);(329.0773611,1.027146406);(345.1086613,17.34442844) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,4.940721196);(28.01872406,1.856369996);(44.99765427,3.965307224);(86.02420337,3.828864981);(88.03985343,2.016188261);(107.0133043,1.782876232);(109.0289544,2.251267852);(120.0449388,1.630338499);(121.0289544,1.937133066);(122.0605889,2.052473244);(123.0446045,5.005436087);(133.0289544,1.421199017);(134.0605889,2.644809781);(135.0446045,4.332792933);(136.0398534,3.463835141);(137.0602545,1.392054019);(138.0555035,1.277550626);(142.0140326,1.739189006);(148.0398534,5.195006862);(150.0555035,7.890619588);(152.0711536,4.857553727);(161.0351024,1.945645852);(163.0507525,9.373075672);(164.0711536,1.237400558);(165.0664025,8.230099979);(168.0296827,1.188555384);(177.0664025,2.667974571);(182.0453327,1.537798468);(191.0456671,1.361231726);(192.0296827,3.502516661);(209.0562318,3.474113791) |
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