17-decarboxy-neobetanin
precursor
Showing entry for 17-decarboxy-neobetanin
Identification
- PhytoHub ID
- PHUB000415
- Name
- 17-decarboxy-neobetanin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 504.448
- Monoisotopic Mass
- 504.138009601
- Chemical Formula
- C23H24N2O11
- IUPAC Name
- (2S)-1-[(1E)-2-(2-carboxypyridin-4-yl)ethenyl]-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid
- InChI Key
- WJEMSCKDKUZHHE-JSBLLWMQSA-N
- InChI Identifier
InChI=1S/C23H24N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h1-5,7-8,14,17-20,23,26-30H,6,9H2,(H,31,32)(H,33,34)/b4-2+/t14-,17+,18+,19-,20+,23?/m0/s1
- SMILES
[H][C@]1(CC2=C(C=C(O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)N1\C=C\C1=CC=NC(=C1)C(O)=O)C(O)=O
- Structure
Structure for 17-decarboxy-neobetanin
Calculated Properties
- Solubility (ALOGPS)
- 1.43e+00 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- -0.22
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 7
- Polar Surface Area
- 210.33999999999997
- Refractivity
- 119.92029999999994
- Polarizability
- 49.07553874902918
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -2.981092354907698
- pKa (strongest acidic)
- 2.9719514953526205
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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 | |
|---|---|---|---|---|
| Neobetanin | 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", "Amino acids", "Aralkylamines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Enamines", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Indolecarboxylic acids", "L-alpha-amino acids", "O-glycosyl compounds", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyridinecarboxylic acids", "Secondary alcohols", "Tertiary alkylarylamines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Enamine", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Indole or derivatives", "Indolecarboxylic acid", "Indolecarboxylic acid derivative", "L-alpha-amino acid", "Monosaccharide", "O-glycosyl compound", "Organic nitrogen compound", "Organic oxide", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyridine", "Pyridine carboxylic acid", "Pyridine carboxylic acid or derivatives", "Secondary alcohol", "Tertiary aliphatic/aromatic amine", "Tertiary amine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.5093396128);(73.0289544,0.4893367616);(103.0395191,0.6449644396);(133.0500838,0.3719617092);(145.0500838,0.424626557);(148.0398534,3.660409945);(163.0606485,2.603143195);(181.0712131,0.4887966382);(279.0769672,1.745879041);(281.0926173,0.7141715738);(295.0718818,3.758834163);(297.0875319,3.581345584);(299.103182,0.7039530996);(307.0718818,1.457307899);(309.0875319,0.8324393511);(323.0667965,0.719217532);(325.0824465,14.90883143);(327.0980966,1.305962265);(341.0773611,0.3254654685);(343.0930112,18.13899163);(413.134876,0.4873834127);(441.1297906,1.001603715);(441.1297906,1.776647605);(457.1247053,0.3724386871);(459.1403553,7.011407646);(461.1560054,0.5174403546);(469.1247053,2.498532454);(469.1247053,0.5571132813);(487.1352699,4.461545846);(487.1352699,11.55391688);(505.1458346,12.37699223) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9634019606);(45.03403978,0.4891992169);(123.0446045,3.045459151);(145.0500838,2.299210567);(148.0398534,7.779673853);(163.0606485,3.443311957);(178.0504181,0.5188171964);(194.0453327,3.75509353);(196.0609828,0.4829623454);(206.0453327,2.131708656);(208.0609828,1.782534666);(279.0769672,1.546591149);(281.0926173,0.7132973891);(295.0718818,9.065066969);(297.0875319,9.556523383);(299.103182,4.222081657);(307.0718818,0.5454604985);(313.0824465,1.651709485);(325.0824465,15.48632585);(327.0980966,1.381677974);(341.0773611,0.4796981971);(343.0930112,15.86542884);(366.0825061,0.6723360927);(413.134876,0.6922039556);(441.1297906,1.350415043);(441.1297906,1.632572761);(459.1403553,3.280864279);(469.1247053,1.266401614);(487.1352699,1.129889173);(487.1352699,1.77882166);(505.1458346,0.9912609328) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,3.273766641);(45.03403978,1.118793377);(59.01330434,0.9387673089);(87.00821896,1.597483661);(89.02386902,1.086420997);(101.023869,0.96357839);(103.0395191,1.064704647);(104.0500242,1.89686012);(123.0446045,2.12664398);(145.0500838,2.251682514);(147.0657338,1.810692424);(148.0398534,11.27813391);(163.0606485,2.333125103);(178.0504181,1.235952834);(194.0453327,7.601244929);(208.0609828,1.536323351);(271.0718818,4.230465585);(272.0922829,1.330612891);(279.0769672,4.975074601);(283.0718818,1.323699321);(285.0875319,4.05240371);(295.0718818,17.94079667);(297.0875319,4.972133436);(299.103182,0.9390826394);(313.0824465,1.569742495);(325.0824465,5.428317403);(343.0930112,6.786024525);(441.1297906,1.257206522);(443.1090552,1.003879829);(445.1247053,0.9695437933);(487.1352699,1.1068424) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,1.142183608);(59.01330434,0.6797281846);(73.0289544,0.9532488996);(87.00821896,1.005459882);(89.02386902,1.753366201);(103.0395191,2.088436661);(133.0500838,1.638450948);(136.0398534,1.624718104);(149.0449984,0.9901228727);(161.0449984,2.102646276);(179.0555631,3.7854091);(295.0718818,2.2380428);(297.0875319,4.249769561);(323.0667965,2.639382515);(323.0667965,0.6022617869);(337.0824465,3.738275012);(341.0773611,10.41202137);(356.0981562,0.8094475797);(365.0773611,1.659484615);(367.0930112,3.432589149);(383.0879258,0.881882129);(395.0879258,0.918373923);(399.0828404,0.5877856618);(415.1505261,1.749262173);(441.1297906,5.491157675);(457.1247053,1.746912133);(459.1403553,12.71397514);(473.1196199,1.054317359);(485.1196199,0.6035963246);(485.1196199,7.531692531);(503.1301846,19.17599982) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.73545722);(59.01330434,1.258877083);(73.0289544,2.299612404);(103.0395191,1.056929251);(133.0500838,1.271397775);(136.0398534,1.896589604);(161.0449984,3.678339702);(179.0555631,3.047767941);(192.0296827,1.041642645);(194.0453327,0.9275214119);(279.0769672,2.125260601);(293.0562318,2.62932947);(295.0718818,6.656858312);(297.0875319,11.30996976);(323.0667965,1.276325958);(323.0667965,5.805122059);(338.0875915,1.516693785);(341.0773611,16.87695852);(356.0981562,1.702428369);(367.0930112,0.8977997628);(369.1086613,1.131653329);(383.0879258,1.078600583);(413.134876,1.187623884);(415.1505261,2.353524615);(441.1297906,7.245402962);(455.1090552,0.923808084);(457.1247053,2.038866282);(459.1403553,6.091751193);(473.1196199,1.128953555);(485.1196199,4.945632493);(503.1301846,2.863301384) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.50274436);(43.01838972,6.41307681);(44.99765427,1.338536632);(45.03403978,1.827419469);(56.99765427,0.8784232865);(59.01330434,5.88652798);(71.01330434,1.302181894);(73.0289544,2.317277742);(89.02386902,1.417873511);(103.0395191,1.075634661);(119.0344337,0.8178789919);(131.0344337,1.014419582);(136.0398534,1.981016255);(146.0242034,1.128980263);(161.0449984,1.943964972);(179.0555631,1.011226711);(190.0140326,0.9331262752);(192.0296827,9.036852775);(194.0453327,8.314631113);(204.0296827,0.9602246858);(236.0558974,1.888660153);(283.0718818,1.156381341);(293.0562318,2.332674577);(295.0718818,9.046671694);(297.0875319,8.769995091);(323.0667965,4.258347653);(325.046061,2.389978015);(327.0617111,1.209883681);(339.0617111,1.412704813);(341.0773611,14.32225976);(411.0828404,1.110425249) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Neobetanin | 17-decarboxy-neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | C23H24N2O11 | 504.138009601 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|