2,15,17-tridecarboxy-betanin
precursor
Showing entry for 2,15,17-tridecarboxy-betanin
Identification
- PhytoHub ID
- PHUB000420
- Name
- 2,15,17-tridecarboxy-betanin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 419.453
- Monoisotopic Mass
- 419.181277638
- Chemical Formula
- C21H27N2O7
- IUPAC Name
- (1E)-6-hydroxy-1-{2-[(4E)-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium
- InChI Key
- RFMZQOJPTYAVAR-AWGDKMGJSA-O
- InChI Identifier
InChI=1S/C21H26N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1,3,5,7,9-10,17-21,24-28H,2,4,6,8,11H2/p+1/t17-,18-,19+,20-,21?/m1/s1
- SMILES
[H]N1CC\C(C=C1)=C(\[H])/C=[N+]1\CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12
- Structure
Structure for 2,15,17-tridecarboxy-betanin
Calculated Properties
- Solubility (ALOGPS)
- 5.45e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- -1.57
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 134.65
- Refractivity
- 119.90359999999998
- Polarizability
- 44.10835050964454
- Formal Charge
- 1
- Physiological Charge
- 2
- pKa (strongest basic)
- 8.254160831705668
- pKa (strongest acidic)
- 8.940575060650726
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Alkaloid metabolites
- Metabolite Sub-class
- Betalains (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Betanidin | N-containing compounds | Alkaloids | Betalains | Show Food Phytochemical |
| Betanin | N-containing compounds | Alkaloids | Betalains | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Allylamines", "Azacyclic compounds", "Dialkylamines", "Enamines", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "O-glycosyl compounds", "Organic cations", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Shiff bases", "Tetrahydropyridines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Allylamine", "Amine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Enamine", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "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 | (31.01838972,0.3169067104);(42.03437413,0.6411978447);(43.01838972,1.507133004);(45.03403978,0.669309419);(47.04968984,0.3287218463);(55.01838972,0.3275267694);(56.05002419,0.2438116035);(73.0289544,1.723856);(75.04460446,0.4637487715);(84.08132432,0.6062868992);(85.0289544,0.7775544131);(103.0395191,2.126854313);(105.0551691,0.5794151592);(115.0395191,0.2370500501);(133.0500838,0.8805945138);(135.0657338,0.390894165);(145.0500838,1.004000495);(147.0657338,0.3233553315);(163.0606485,6.903697993);(165.0762985,0.3731208557);(181.0712131,1.654580617);(251.2123385,0.6561583714);(253.2279885,0.6503102026);(267.2072531,0.9905546711);(269.2229032,0.9955065942);(369.2389472,0.3109255621);(371.2545972,0.2835342018);(413.2651619,4.860223534);(413.2651619,4.553291414);(414.2491775,0.4485298677);(420.1896512,64.17134881) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,4.161573731);(45.03403978,2.409102284);(47.04968984,0.6374486051);(55.01838972,1.265368495);(56.05002419,0.7506785613);(57.03403978,0.5664505828);(59.04968984,0.64978325);(73.0289544,1.543139844);(75.04460446,0.7723124205);(82.06567426,0.7878040307);(84.08132432,0.7335327663);(85.0289544,0.5810857234);(103.0395191,0.7831061731);(145.0500838,7.131620361);(147.0657338,3.679498108);(149.0813839,0.5689275605);(163.0606485,10.98539777);(165.0762985,2.527821818);(267.2072531,0.6503437294);(269.2229032,0.6634728079);(381.2389472,1.070716333);(383.2545972,1.070716333);(395.2545972,9.099622441);(395.2545972,3.51786049);(399.2495118,1.005167409);(401.2651619,1.005167409);(413.2651619,7.842970241);(413.2651619,22.51409578);(415.2444265,0.6638403184);(415.2444265,0.901779624);(420.1896512,9.459594994) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.880752077);(31.01838972,1.610570042);(42.03437413,4.277840942);(43.01838972,10.9338975);(44.05002419,4.298253464);(45.03403978,5.54634246);(47.04968984,1.206871996);(55.01838972,2.963259301);(56.05002419,2.282544883);(57.03403978,1.693101308);(59.01330434,3.635692071);(60.08132432,2.424501063);(61.0289544,2.034844496);(70.06567426,0.9668261723);(72.08132432,3.694798382);(73.0289544,4.315416027);(75.04460446,1.524989586);(82.06567426,1.21657644);(85.0289544,1.367595427);(87.00821896,3.021872483);(89.02386902,2.801862384);(91.03951908,1.807401738);(101.023869,2.88978115);(103.0395191,5.195688454);(105.0551691,2.520995019);(133.0500838,1.09357221);(145.0500838,6.032368186);(147.0657338,6.867344585);(163.0606485,6.26841626);(251.2123385,2.589508349);(253.2279885,1.036515543) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.3438300048);(31.01838972,0.3723721608);(42.03437413,0.3372690631);(43.01838972,0.9474255003);(45.03403978,0.5894220006);(54.03437413,0.3458537599);(56.99765427,2.072664023);(59.01330434,1.484027009);(71.01330434,0.4499710594);(73.0289544,1.774972254);(85.0289544,0.4857832866);(87.00821896,1.829227018);(89.02386902,3.667789986);(91.03951908,0.3979051472);(101.023869,0.5791748437);(103.0395191,3.955639477);(105.0551691,0.3713702764);(119.0344337,0.6478438313);(133.0500838,2.988145241);(135.0657338,0.6690955503);(149.0449984,1.414246185);(151.0606485,0.3348241526);(161.0449984,3.778981441);(177.039913,0.5115042056);(179.0555631,7.610778625);(337.2127324,0.2990620648);(339.2283825,0.2990620648);(411.2495118,2.23758338);(411.2495118,2.794511842);(412.2335274,0.3630004291);(418.1740012,56.04666412) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,1.022254868);(41.00273965,1.708522994);(43.01838972,4.814535694);(45.03403978,2.59270074);(56.99765427,0.6515972798);(59.01330434,4.244942625);(70.06567426,0.6741624755);(71.01330434,1.607504388);(73.0289544,7.337959241);(75.00821896,0.5532734029);(75.04460446,0.9722766364);(82.06567426,0.6690995167);(87.00821896,0.6601228122);(89.02386902,1.755840782);(101.023869,1.773194383);(103.0395191,2.495483072);(105.0551691,0.6292145267);(110.0969744,0.5888996381);(117.0551691,0.7772238347);(131.0344337,2.083974042);(133.0500838,4.346313524);(135.0657338,0.6081459506);(149.0449984,1.201429878);(161.0449984,10.7010394);(179.0555631,9.818755972);(397.2338618,1.092115612);(399.2495118,0.890308384);(411.2495118,2.49667583);(411.2495118,3.641242814);(413.2287764,1.790869255);(418.1740012,25.80032043) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.7239198818);(29.00273965,1.613878513);(41.00273965,7.779810891);(42.03437413,0.9958800861);(43.01838972,17.12101626);(45.03403978,6.077760542);(54.03437413,1.187314562);(55.01838972,1.539108639);(56.99765427,3.622748583);(59.01330434,10.91802967);(61.0289544,1.79571556);(71.01330434,4.68584805);(73.0289544,7.919926987);(75.04460446,0.9445890279);(82.06567426,0.7433748014);(85.0289544,0.8976136796);(87.00821896,1.310651906);(89.02386902,5.380309696);(101.023869,1.729343666);(103.0395191,3.132608004);(119.0344337,1.033722041);(131.0344337,4.782359359);(133.0500838,1.097314665);(143.0344337,1.047435652);(147.0293483,2.247958771);(149.0449984,1.089195353);(161.0449984,4.762619548);(179.0555631,1.073110447);(265.191603,0.9801342537);(267.2072531,0.9801342537);(307.2021677,0.7865666503) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Betanin | Prickly pear | Fruit, Tropical fruits | Publications | Show | |
| Betanin | Red beet Juice | Beverages, Non-alcoholic | Publications | Show | |
| Betanidin | Swiss chard | Vegetables, Leaf vegetables | Publications | Show | |
| Betanin | Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Betanin | 2,15,17-tridecarboxy-betanin | human | plasma, urine | unknown | Not Available | Not Available | Not Available | C21H27N2O7 | 419.181277638 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|