2-decarboxy-isobetanin
precursor
Showing entry for 2-decarboxy-isobetanin
Identification
- PhytoHub ID
- PHUB000411
- Name
- 2-decarboxy-isobetanin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 507.471
- Monoisotopic Mass
- 507.160936118
- Chemical Formula
- C23H27N2O11
- IUPAC Name
- (1E)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-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
- LHFIVCHVGBRMCE-IMUROLJVSA-O
- InChI Identifier
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1/t13-,17+,18+,19-,20+,23?/m0/s1
- SMILES
[H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C(O)=O
- Structure
Structure for 2-decarboxy-isobetanin
Calculated Properties
- Solubility (ALOGPS)
- 4.91e-01 g/l
- LogS (ALOGPS)
- -3.04
- LogP (ALOGPS)
- -0.89
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 6
- Polar Surface Area
- 209.24999999999997
- Refractivity
- 133.0388
- Polarizability
- 50.61815638447179
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092354907908
- pKa (strongest acidic)
- 3.4646944124372534
- 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
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", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Dicarboxylic acids and derivatives", "Enamines", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "L-alpha-amino acids", "O-glycosyl compounds", "Organic cations", "Organic oxides", "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", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Enamine", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "L-alpha-amino acid", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic nitrogen compound", "Organic oxide", "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 | (31.01838972,0.3003908316);(43.01838972,1.460629655);(45.03403978,0.6406002147);(47.04968984,0.3074207698);(55.01838972,0.3144826028);(73.0289544,1.626985826);(75.04460446,0.4379909168);(76.03985343,0.4081877615);(85.0289544,0.7179019062);(103.0395191,1.996528295);(105.0551691,0.5465910183);(133.0500838,0.853388931);(135.0657338,0.3688074092);(145.0500838,0.9641180319);(147.0657338,0.2795254);(163.0606485,6.72744092);(165.0762985,0.3615955989);(181.0712131,1.558367021);(343.2232971,0.6440123001);(345.2389472,0.6165126427);(359.2182117,0.9282665721);(361.2338618,0.9214735159);(461.2499058,0.2945641875);(463.2655558,0.3473877995);(475.2655558,0.7625261989);(477.2812059,0.7622984695);(487.2655558,0.310377984);(487.2655558,0.3692022392);(505.2761205,13.3019341);(505.2761205,1.299624312);(508.1693097,59.57086657) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,3.712623823);(45.03403978,2.051732862);(47.04968984,0.4972159014);(55.01838972,1.074821166);(57.03403978,0.474238701);(59.04968984,0.5249155016);(73.0289544,1.150129529);(75.04460446,0.6639050429);(85.0289544,0.4694928683);(103.0395191,0.6607186152);(145.0500838,6.203678599);(147.0657338,3.055615074);(163.0606485,10.47508257);(165.0762985,2.063649762);(191.0555631,0.4750641342);(359.2182117,0.549661461);(361.2338618,0.5169503468);(457.2549911,2.802989191);(459.2706412,0.8265795034);(459.2706412,1.976409687);(461.2862913,0.9400563048);(473.2499058,0.8634263278);(475.2655558,2.887543699);(477.2812059,2.024117372);(487.2655558,1.638706808);(487.2655558,12.63123286);(491.2604704,1.158966897);(493.2761205,0.9689138807);(505.2761205,28.43578755);(507.2553851,0.6295583457);(508.1693097,7.596215615) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.471413406);(31.01838972,1.621917797);(43.01838972,11.53807657);(45.03403978,5.874909406);(47.04968984,1.140689476);(55.01838972,2.999269097);(57.03403978,1.721017458);(59.01330434,3.250734083);(61.0289544,1.902217941);(73.0289544,4.36149535);(75.04460446,1.534803676);(85.0289544,1.231022564);(87.00821896,3.043711889);(89.02386902,2.937949072);(91.03951908,1.819669054);(101.023869,2.910665917);(103.0395191,5.049522626);(105.0551691,2.538440173);(133.0500838,1.121909229);(145.0500838,6.151698707);(147.0657338,6.926494589);(163.0606485,12.92623006);(341.207647,1.495190911);(343.2232971,3.161054053);(345.2389472,2.233387139);(359.2182117,2.768987863);(361.2338618,1.053755968);(391.2444265,0.9032072411);(463.2655558,1.165262948);(487.2655558,1.478576051);(505.2761205,1.666719692) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.3369537009);(31.01838972,0.3649124787);(41.00273965,0.344757013);(43.01838972,0.9290911554);(45.03403978,0.5791794635);(56.99765427,2.043773519);(59.01330434,1.46660514);(71.01330434,0.4099115142);(73.0289544,1.739445643);(85.0289544,0.4775138386);(87.00821896,1.799331634);(89.02386902,3.59311752);(91.03951908,0.3925059535);(101.023869,0.5607286653);(103.0395191,3.878998042);(105.0551691,0.3637154877);(119.0344337,0.6329830458);(133.0500838,2.943278057);(135.0657338,0.6170921247);(149.0449984,1.384977256);(151.0606485,0.3281166648);(161.0449984,3.566603054);(177.039913,0.5028279708);(179.0555631,7.565274812);(399.2131263,0.25875779);(429.223691,0.2930709941);(431.2393411,0.2930709941);(433.2549911,0.2930709941);(503.2604704,6.644840441);(505.239735,0.7033678485);(506.1536597,54.69212719) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.9919650485);(41.00273965,1.748555994);(43.01838972,4.567979371);(45.03403978,2.522241662);(56.99765427,0.6364563505);(59.01330434,4.393249614);(71.01330434,1.649202508);(73.0289544,7.103082204);(75.04460446,0.9516403426);(87.00821896,0.6547841899);(89.02386902,1.558347007);(101.023869,1.732373236);(103.0395191,2.439865794);(105.0551691,0.6105812885);(117.0551691,0.7551119022);(131.0344337,2.018111915);(133.0500838,4.236913398);(135.0657338,0.5681783966);(149.0449984,1.167936462);(161.0449984,10.36883087);(177.039913,0.615823841);(179.0555631,10.11467573);(473.2499058,0.6758127719);(475.2655558,0.6758127719);(489.2448204,1.175373623);(491.2604704,1.059565564);(503.2604704,5.892250405);(503.2604704,1.455254566);(504.244486,0.6117538263);(505.239735,2.079998584);(506.1536597,24.96827076) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.7187213874);(29.00273965,1.532349042);(41.00273965,9.683047247);(43.01838972,16.60566167);(44.99765427,1.318640457);(45.03403978,5.990245806);(55.01838972,1.528056245);(56.99765427,3.658341856);(59.01330434,11.02752064);(61.0289544,1.784588535);(71.01330434,4.657203824);(73.0289544,7.534965441);(75.04460446,0.9380958018);(85.0289544,0.8911678839);(86.02420337,1.111857713);(87.00821896,1.265319978);(89.02386902,5.076514451);(91.03951908,0.7141640512);(101.023869,1.704361796);(103.0395191,3.091855619);(119.0344337,0.9853274856);(131.0344337,4.132210912);(133.0500838,1.094179402);(143.0344337,0.8788909998);(147.0293483,2.246435729);(149.0449984,1.087812532);(161.0449984,4.600691447);(179.0555631,1.415476337);(357.2025616,0.972805308);(359.2182117,0.972805308);(399.2131263,0.7806851048) |
Food Sources
No food source information available
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