Isophyllocactin
precursor
Showing entry for Isophyllocactin
Identification
- PhytoHub ID
- PHUB000426
- Name
- Isophyllocactin
- Systematic Name
- Not Available
- Synonyms
- isobetanidin 5-O-(6'-O-malonyl)-beta-glucoside
- CAS Number
- Not Available
- Average Mass
- 650.546
- Monoisotopic Mass
- 650.159532894
- Chemical Formula
- C28H30N2O16
- IUPAC Name
- (1E,2S)-5-{[(3R,4R,5S,6R)-6-[(4-carboxybutanoyl)oxy]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(4Z)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
- InChI Key
- DCGMVLYJFORYIG-VJCXAXFISA-N
- InChI Identifier
InChI=1S/C28H30N2O16/c31-17-10-15-12(8-16(26(42)43)30(15)5-4-11-6-13(24(38)39)29-14(7-11)25(40)41)9-18(17)44-27-22(36)21(35)23(37)28(46-27)45-20(34)3-1-2-19(32)33/h4-6,9-10,14,16,21-23,27-28,35-37H,1-3,7-8H2,(H5,31,32,33,38,39,40,41,42,43)/t14?,16-,21+,22+,23-,27?,28-/m0/s1
- SMILES
O[C@H]1[C@H](O)[C@@H](OC(=O)CCCC(O)=O)OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H]1O
- Structure
Structure for Isophyllocactin
Calculated Properties
- Solubility (ALOGPS)
- 1.97e-01 g/l
- LogS (ALOGPS)
- -3.55
- LogP (ALOGPS)
- 0.16
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 12
- Polar Surface Area
- 292.74999999999994
- Refractivity
- 169.41900000000012
- Polarizability
- 61.28739498176863
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.958245750419876
- pKa (strongest acidic)
- 2.3794438804598657
- 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
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Pentacarboxylic acids and derivatives
- Direct Parent Name
- Pentacarboxylic acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acid salts", "Carboxylic acids", "Dialkylamines", "Enamines", "Fatty acid esters", "Hydrocarbon derivatives", "Indolecarboxylic acids", "L-alpha-amino acids", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Organic salts", "Organic zwitterions", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Propargyl-type 1,3-dipolar organic compounds", "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 ester", "Carboxylic acid salt", "Enamine", "Fatty acid ester", "Fatty acyl", "Glycosyl compound", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "Indolecarboxylic acid", "Indolecarboxylic acid derivative", "L-alpha-amino acid", "Monosaccharide", "O-glycosyl compound", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organic zwitterion", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Pentacarboxylic acid or derivatives", "Phenolic glycoside", "Polyol", "Propargyl-type 1,3-dipolar organic compound", "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 | (57.03403978,0.3773091694);(61.0289544,0.4050367275);(73.0289544,0.2650237898);(75.04460446,0.5609053466);(76.03985343,0.3323598666);(117.0551691,4.107372719);(119.0708192,0.6638475948);(121.0864693,0.7586238822);(133.0500838,3.909628021);(135.0657338,0.4805389919);(137.0813839,1.170361866);(179.0919486,0.4886270955);(181.1075986,0.5711698319);(209.1025133,0.2469350385);(389.2287764,0.5349122504);(391.2444265,0.4925384217);(405.223691,0.7739083433);(407.2393411,0.7739083433);(447.2342557,0.6215960092);(449.2499058,0.6215960092);(451.2655558,0.6375082602);(537.2659498,0.8548183582);(539.2815998,0.8676938309);(553.2608644,0.3223646864);(555.2765144,0.3223646864);(613.3183792,0.2931235732);(625.3183792,0.9684024293);(627.3340293,1.235026235);(637.3183792,2.986360497);(651.1673579,44.3576512);(655.3289439,28.99848692) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.03403978,0.9355526017);(61.0289544,0.4717731288);(71.04968984,0.9181232537);(73.0289544,1.623384627);(75.04460446,1.016022961);(87.04460446,1.78787248);(89.06025453,2.781051386);(117.0551691,6.373686587);(121.0864693,0.31271291);(133.0500838,19.05833227);(137.0813839,0.3147343454);(181.1075986,0.3186810247);(265.0923425,0.7487323261);(389.2287764,0.388728901);(393.1760721,0.7781729431);(395.1917222,0.365976074);(397.2073723,0.7781729431);(405.223691,0.414734988);(407.2393411,0.414734988);(447.2342557,0.3587782544);(449.2499058,0.3587782544);(451.2655558,0.4410516348);(607.3078146,0.7172206911);(609.3234646,1.036171536);(609.3234646,0.9549918849);(611.3391147,0.283045264);(625.3183792,3.632581445);(627.3340293,5.48708054);(637.3183792,14.27403483);(651.1673579,7.250387078);(655.3289439,25.40469785) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.140623073);(29.03912516,0.9446125922);(41.03912516,1.620838931);(43.01838972,4.702936189);(45.03403978,0.9883205704);(57.03403978,3.307386365);(73.0289544,3.78912867);(75.04460446,6.548190385);(87.04460446,2.133931268);(89.06025453,2.003204087);(115.0395191,0.9587920764);(117.0551691,3.929668463);(119.0708192,1.860593673);(131.0344337,1.300914237);(133.0500838,29.97377961);(149.0449984,3.622782332);(159.0657338,1.555708612);(249.0974279,1.143921383);(387.2131263,3.022460355);(389.2287764,5.552987128);(391.2444265,2.530526773);(405.223691,2.111629795);(407.2393411,2.111629795);(451.2655558,1.879092399);(522.2914362,1.47186514);(553.2608644,0.9638504144);(555.2765144,0.9638504144);(597.2870791,1.064347229);(627.3340293,1.491992153);(637.3183792,2.54114266);(655.3289439,1.76929323) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01330434,2.370165898);(73.0289544,0.3461521121);(87.00821896,0.7559742773);(87.04460446,1.512625584);(89.02386902,6.75362093);(91.03951908,0.8260692866);(115.0395191,0.5020504454);(117.0551691,0.7534470956);(119.0708192,1.184629933);(131.0344337,1.973906796);(133.0500838,0.3027457435);(157.0500838,0.3265024935);(175.0606485,0.5869606237);(177.0762985,0.2393399338);(187.0606485,0.2268605938);(205.0712131,1.012113028);(207.0868632,0.9672501541);(209.1025133,0.6454526948);(217.0712131,0.3787199171);(235.0817778,0.9244983495);(281.0872571,0.2375333805);(445.2186056,0.2120629009);(475.2291703,0.6454526948);(477.2448204,0.6454526948);(479.2604704,0.6454526948);(623.3027292,0.79719688);(625.3183792,1.051702722);(649.1517078,61.25190419);(653.3132939,8.374721042);(653.3132939,2.893251044);(655.2925584,0.6561838693) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.03912516,0.8172656219);(43.05477522,1.032435301);(44.99765427,0.9655226411);(56.99765427,1.943087843);(59.01330434,8.502869831);(69.03403978,0.8726003609);(71.01330434,0.9040537253);(73.0289544,0.9178159802);(87.00821896,4.258573541);(87.04460446,3.893578869);(89.02386902,5.17049807);(89.06025453,1.217428982);(91.03951908,1.37674254);(103.0395191,0.9418459884);(113.023869,0.6440550159);(115.0395191,1.351792976);(117.0551691,1.608459397);(131.0344337,7.152415388);(133.0500838,1.182091056);(145.0500838,0.6772112243);(173.0449984,1.047692184);(191.0555631,0.9624337535);(205.0712131,0.8618701166);(535.2502997,1.78515468);(537.2659498,1.78515468);(623.3027292,2.218321994);(625.3183792,3.164920889);(649.1517078,30.79612286);(653.3132939,6.107940756);(653.3132939,4.657788827);(655.2925584,1.182254907) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.647004343);(41.00273965,3.735551243);(43.01838972,2.495898102);(44.99765427,6.212442074);(56.99765427,2.621912889);(59.01330434,17.33402841);(61.0289544,1.270367424);(69.03403978,1.051742005);(70.02928875,0.8927864563);(71.01330434,0.8856040697);(71.04968984,0.9892334497);(75.00821896,2.718661676);(86.02420337,1.467940459);(87.00821896,2.811077991);(87.04460446,1.121067672);(89.02386902,4.009677261);(91.03951908,3.580642574);(101.023869,1.859815782);(113.023869,1.751895645);(115.0395191,1.025502888);(131.0344337,27.94790426);(143.0344337,1.106279269);(157.0500838,1.169545307);(159.0657338,1.398980327);(175.0606485,1.078496068);(177.0762985,1.100280209);(205.0712131,1.433149525);(403.208041,1.283166966);(405.223691,1.283166966);(445.2186056,0.8666515503);(625.3183792,1.849527135) |
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