2,15,17-tridecarboxy-neobetanin
precursor
Showing entry for 2,15,17-tridecarboxy-neobetanin
Identification
- PhytoHub ID
- PHUB000421
- Name
- 2,15,17-tridecarboxy-neobetanin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 416.43
- Monoisotopic Mass
- 416.158351121
- Chemical Formula
- C21H24N2O7
- IUPAC Name
- (3R,4S,5S,6R)-2-({6-hydroxy-1-[(1E)-2-(pyridin-4-yl)ethenyl]-2,3-dihydro-1H-indol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- BMUOFBGZOHQQKC-KVOCSKHESA-N
- InChI Identifier
InChI=1S/C21H24N2O7/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,4,8,11H2/b7-3+/t17-,18-,19+,20-,21?/m1/s1
- SMILES
OC[C@H]1OC(OC2=C(O)C=C3N(CCC3=C2)\C=C\C2=CC=NC=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for 2,15,17-tridecarboxy-neobetanin
Calculated Properties
- Solubility (ALOGPS)
- 3.32e+00 g/l
- LogS (ALOGPS)
- -2.10
- LogP (ALOGPS)
- 0.16
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 135.74
- Refractivity
- 107.20619999999998
- Polarizability
- 42.83820209222611
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 5.168347662604483
- pKa (strongest acidic)
- 10.180576677922318
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- 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 | |
|---|---|---|---|---|
| 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", "Aralkylamines", "Azacyclic compounds", "Enamines", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "O-glycosyl compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyridines and derivatives", "Secondary alcohols", "Tertiary alkylarylamines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Enamine", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Indole or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyridine", "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 | (43.01838972,0.7475891825);(73.0289544,0.6782965766);(80.05002419,0.3004788522);(85.0289544,0.3688578875);(103.0395191,0.9057173785);(104.0500242,5.450689987);(105.0551691,0.3425304082);(133.0500838,0.5029192184);(145.0500838,0.536630079);(150.0555035,0.5699705569);(161.0449984,0.3525938287);(163.0606485,3.180914559);(176.0711536,0.3330111473);(181.0712131,0.6849691811);(228.1024537,0.2923426133);(237.102788,11.43793778);(238.0868036,0.3840465724);(239.1184381,1.200960048);(249.1966884,0.2904643239);(253.0977027,0.596054987);(255.1133527,34.68344614);(259.1446528,0.4319992217);(261.1603029,0.4319992217);(263.175953,0.4476830942);(314.123977,0.3232371494);(381.1450468,1.184245301);(390.1552771,0.3659160543);(399.1556115,0.5563297808);(399.1556115,11.92762932);(400.139627,0.5654714378);(417.1661761,19.92506811) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.525663222);(45.03403978,0.6555323392);(80.05002419,0.5961222969);(104.0500242,14.14855544);(134.0605889,1.218433568);(137.0602545,0.7629250926);(145.0500838,2.993059198);(146.0242034,0.7765924034);(150.0555035,8.330484958);(152.0711536,0.9154667184);(162.0555035,5.004246472);(163.0606485,3.517744914);(164.0711536,2.330741967);(223.087138,0.8642208453);(224.0711536,0.6033489718);(225.102788,3.877434819);(226.0868036,0.756117249);(228.1024537,2.112818838);(237.102788,6.963353008);(238.0868036,1.335927405);(239.0820526,0.6231307005);(240.1024537,0.5298697573);(253.0977027,0.9939515092);(255.1133527,31.21510768);(296.1134123,0.6298183296);(304.0821122,0.5221001705);(322.0926769,0.7039279062);(381.1450468,0.6774359374);(387.1556115,0.5360959333);(399.1556115,2.605901364);(417.1661761,1.673870985) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.056779682);(45.03403978,1.198066933);(55.01838972,0.7320163749);(59.01330434,0.976918348);(71.01330434,0.8761598442);(77.03912516,1.653477255);(80.05002419,1.287378902);(87.00821896,2.180318896);(89.02386902,1.120086731);(101.023869,0.9789113253);(103.0395191,1.330514759);(104.0500242,25.95179008);(105.0551691,0.8105963229);(123.0446045,1.066023101);(134.0605889,3.69347139);(143.0344337,0.7584278056);(145.0500838,2.287512398);(147.0657338,2.317469581);(150.0555035,15.00616299);(152.0711536,1.52033929);(162.0555035,2.132703889);(163.0606485,1.608188618);(164.0711536,1.643998985);(176.0711536,0.9318653073);(195.0922234,0.882630493);(223.087138,1.992348601);(225.102788,3.672852744);(228.1024537,0.9240527002);(237.102788,4.320037315);(238.0868036,0.8166561072);(255.1133527,10.27224323) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7374861968);(45.03403978,0.4395227956);(56.99765427,1.465980402);(59.01330434,1.068900708);(71.01330434,0.4956387517);(73.0289544,1.25084275);(85.0289544,0.6029123311);(87.00821896,1.292984845);(89.02386902,2.604989914);(92.05002419,2.466851623);(94.06567426,0.5690488812);(101.023869,0.3770614123);(103.0395191,2.887687018);(119.0344337,0.5742573404);(133.0500838,2.114218041);(135.0657338,0.4436087706);(149.0449984,0.9303285445);(161.0449984,2.68418981);(177.039913,0.56727592);(179.0555631,4.856196981);(235.087138,1.346127374);(253.0977027,24.51544861);(277.0977027,0.4895521543);(295.1082673,1.600493297);(311.103182,0.9393904789);(312.1083269,1.235169073);(325.118832,0.688586035);(341.1137466,0.3796254786);(385.1399614,1.43292486);(397.1399614,6.551609468);(415.1505261,32.39109013) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.670348067);(45.03403978,1.010174217);(59.01330434,1.71184373);(66.03437413,0.9435730512);(73.0289544,2.750921944);(92.05002419,3.560729307);(101.023869,0.8229325075);(103.0395191,1.584431128);(117.0551691,0.7781876205);(131.0344337,0.7737525608);(132.0449388,0.8836778356);(133.0500838,1.407723134);(148.0398534,3.533276643);(150.0555035,3.204346012);(161.0449984,4.20632212);(179.0555631,2.950401717);(209.0714879,0.8936629234);(211.087138,0.9514226483);(235.087138,3.947695878);(237.0664025,1.646148053);(251.0820526,0.9728174378);(253.0977027,39.72691791);(265.0977027,1.245212382);(294.0977622,1.785483396);(295.1082673,1.501237064);(311.103182,1.081174055);(312.1083269,2.228251875);(385.1399614,1.431754278);(397.1399614,1.177356995);(397.1399614,3.933312539);(415.1505261,4.68491097) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.701502781);(43.01838972,6.812324602);(45.03403978,1.954326494);(56.99765427,0.9484453207);(59.01330434,4.875600046);(71.01330434,1.327927502);(73.0289544,2.314730336);(89.02386902,1.54448704);(92.05002419,2.93707976);(102.0343741,2.619607015);(103.0395191,1.255184278);(120.0449388,1.482188632);(131.0344337,1.001994788);(145.0765733,1.283962523);(146.0242034,1.744897136);(148.0398534,15.4199229);(150.0555035,14.62366239);(160.0398534,1.795569741);(161.0449984,1.813903081);(192.0660682,2.024582244);(193.0765733,0.9877668077);(195.0922234,1.516144889);(209.0714879,1.091249534);(211.087138,0.8408007873);(221.0714879,1.088148713);(223.087138,1.574868698);(235.087138,1.633308311);(237.0664025,1.595113214);(251.0820526,1.529073119);(253.0977027,16.78438503);(323.103182,0.8772422871) |
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 | 2,15,17-tridecarboxy-neobetanin | human rat | plasma, urine | unknown | Not Available | Not Available | Not Available | C21H24N2O7 | 416.158351121 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|