2,17-didecarboxy-neobetanin
precursor
Showing entry for 2,17-didecarboxy-neobetanin
Identification
- PhytoHub ID
- PHUB000419
- Name
- 2,17-didecarboxy-neobetanin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 852290-55-2
- Average Mass
- 462.455
- Monoisotopic Mass
- 462.163830425
- Chemical Formula
- C22H26N2O9
- IUPAC Name
- 4-[(1E)-2-(6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,7a-tetrahydro-1H-indol-1-yl)ethenyl]pyridine-2-carboxylic acid
- InChI Key
- OUFNNXJRFIGQFM-RXHCNIIASA-N
- InChI Identifier
InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,7-9,12,14,17-20,22,25-29H,3,6,10H2,(H,30,31)/b5-2+/t12?,14?,17-,18-,19+,20-,22?/m1/s1
- SMILES
OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC=C4)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for 2,17-didecarboxy-neobetanin
Calculated Properties
- Solubility (ALOGPS)
- 2.26e+00 g/l
- LogS (ALOGPS)
- -2.31
- LogP (ALOGPS)
- -0.81
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 6
- Polar Surface Area
- 173.04
- Refractivity
- 116.20739999999995
- Polarizability
- 46.54020437320693
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 7.213232213045055
- pKa (strongest acidic)
- 0.7047682477383252
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ReSpect
- 007213
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
- O-glycosyl compounds
- Alternative Parent Names
- ["Acetals", "Amino acids", "Azacyclic compounds", "Carboxylic acids", "Enamines", "Enols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyridinecarboxylic acids", "Pyrrolidines", "Secondary alcohols", "Trialkylamines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Amine", "Amino acid", "Amino acid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Carboxylic acid", "Carboxylic acid derivative", "Enamine", "Enol", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Indole or derivatives", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic nitrogen compound", "Organic oxide", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Pyridine", "Pyridine carboxylic acid", "Pyridine carboxylic acid or derivatives", "Pyrrolidine", "Secondary alcohol", "Tertiary aliphatic 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 | (43.01838972,0.5825083755);(73.0289544,0.5410880298);(103.0395191,0.7114750289);(133.0500838,0.4067349008);(145.0500838,0.4565704364);(148.0398534,4.047146772);(152.0711536,0.3900972053);(163.0606485,2.759215866);(181.0712131,0.539633728);(237.102788,1.289976237);(239.1184381,0.5708195895);(253.0977027,2.816586979);(255.1133527,2.758073382);(257.1290028,0.4850575736);(265.0977027,0.9405760998);(267.1133527,0.7504655697);(281.0926173,0.8298682382);(283.1082673,14.78620196);(285.1239174,1.094629512);(299.103182,0.4172437631);(301.118832,22.58575509);(305.1501322,0.3483945653);(307.1657822,0.3617043289);(309.1814323,0.3617043289);(399.1556115,1.460939887);(417.1661761,5.090742106);(427.1505261,0.433943447);(427.1505261,1.421543093);(445.1610908,15.99516783);(445.1610908,0.5489812553);(463.1716554,14.21715483) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.114792188);(45.03403978,0.5458648965);(136.0762389,0.708280439);(145.0500838,2.548314296);(148.0398534,9.692664268);(152.0711536,4.877854564);(154.0868036,0.5762606875);(163.0606485,3.683132018);(164.0711536,2.80933444);(166.0868036,1.8148386);(177.0664025,0.5706894069);(215.0820526,0.6912301989);(227.0820526,0.731512047);(230.1181038,0.5501329);(237.102788,1.472824289);(239.1184381,0.6251595435);(253.0977027,8.506931419);(255.1133527,7.485540201);(257.1290028,3.251220358);(271.1082673,0.7937892441);(283.1082673,15.06229828);(285.1239174,1.061384736);(298.1290624,0.5021332016);(299.103182,0.6145380442);(301.118832,19.74765952);(324.1083269,0.8096176048);(399.1556115,1.920158164);(417.1661761,2.448494145);(427.1505261,0.6311405567);(445.1610908,2.966402538);(463.1716554,1.185807201) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,4.619039788);(45.03403978,1.224041876);(59.01330434,1.026960057);(87.00821896,1.747341385);(89.02386902,1.188427159);(101.023869,1.05397034);(103.0395191,1.164936818);(104.0500242,2.074801934);(136.0762389,1.723189636);(141.0187836,0.9865092106);(145.0500838,2.462909723);(147.0657338,2.324265504);(148.0398534,12.95918823);(152.0711536,11.47273896);(154.0868036,1.053707352);(163.0606485,1.985069737);(164.0711536,1.260900302);(166.0868036,1.528832772);(224.0711536,1.257200359);(230.1181038,2.07164808);(237.102788,3.886708341);(241.0977027,1.845693102);(253.0977027,14.06076524);(255.1133527,4.233009985);(257.0926173,1.382753098);(283.1082673,6.187874637);(301.118832,8.724366303);(371.1243113,1.213330274);(373.1399614,1.151363997);(399.1556115,1.142399491);(403.1505261,0.9860563037) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.6643158921);(56.99765427,1.337876746);(59.01330434,1.041226727);(73.0289544,1.135253561);(87.00821896,1.180242595);(89.02386902,2.053290001);(103.0395191,2.455236937);(133.0500838,1.918719372);(136.0398534,2.042484839);(149.0449984,0.9935721774);(161.0449984,2.455397457);(179.0555631,4.446463933);(253.0977027,0.9679981887);(255.1133527,2.296976181);(281.0926173,4.504986919);(295.1082673,1.536802188);(299.103182,15.74109613);(314.123977,1.118283239);(323.103182,1.748377915);(325.118832,1.493812411);(341.1137466,1.312524398);(353.1137466,1.351635413);(357.1086613,0.7803464778);(371.1243113,0.642480875);(399.1556115,0.731660102);(399.1556115,0.8990626832);(415.1505261,0.6845326932);(417.1661761,5.208045803);(431.1454407,1.594864831);(443.1454407,9.675053883);(461.1560054,25.98737943) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.982063997);(59.01330434,1.621361245);(73.0289544,2.606637824);(103.0395191,1.185083837);(133.0500838,1.302829149);(136.0398534,2.409185659);(150.0555035,1.751612503);(152.0711536,1.54442833);(161.0449984,4.094807231);(179.0555631,4.428100481);(229.0977027,1.195582525);(237.102788,1.244151182);(251.0820526,1.347222579);(253.0977027,5.290178757);(255.1133527,7.077336514);(257.0926173,1.729488875);(281.0926173,9.575612029);(283.1082673,1.21111177);(296.1134123,1.556493483);(299.103182,23.27036816);(314.123977,2.416641518);(341.1137466,1.519615917);(399.1556115,1.505271653);(399.1556115,1.445744871);(413.134876,1.277844353);(415.1505261,1.102802048);(417.1661761,2.781689521);(419.1454407,1.237856254);(431.1454407,1.531749786);(443.1454407,5.085924104);(461.1560054,3.671203848) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.809712635);(43.01838972,6.525271077);(44.99765427,1.493514406);(45.03403978,1.869011792);(59.01330434,5.369441778);(71.01330434,1.342004806);(73.0289544,2.380118971);(89.02386902,1.429211302);(103.0395191,1.073797834);(131.0344337,1.025085003);(136.0398534,1.552692834);(138.0555035,1.332590178);(146.0242034,1.484799512);(148.0398534,1.407919462);(150.0555035,10.82037282);(152.0711536,9.543394404);(161.0449984,1.951986368);(162.0555035,1.109710848);(179.0555631,1.383115983);(194.0817182,2.018264991);(251.0820526,1.554236575);(253.0977027,5.715049785);(255.1133527,5.46076115);(257.0926173,0.9190472818);(269.0926173,1.571417992);(281.0926173,4.254139516);(283.0718818,3.235352131);(285.0875319,1.611369777);(297.0875319,1.522122214);(299.103182,15.0986675);(369.1086613,1.135819078) |
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 | 2,17-didecarboxy-neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | C22H26N2O9 | 462.163830425 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|