Convicine
precursor
Showing entry for Convicine
Identification
- PhytoHub ID
- PHUB000793
- Name
- Convicine
- Systematic Name
- Not Available
- Synonyms
- covicine
- CAS Number
- 19286-37-4
- Average Mass
- 305.243
- Monoisotopic Mass
- 305.085914455
- Chemical Formula
- C10H15N3O8
- IUPAC Name
- 6-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydropyrimidine-2,4-dione
- InChI Key
- JJWYIMQKLTVAGZ-SYCVNHKBSA-N
- InChI Identifier
InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1
- SMILES
NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC(=O)N1
- Structure
Structure for Convicine
Calculated Properties
- Solubility (ALOGPS)
- 5.10e+01 g/l
- LogS (ALOGPS)
- -0.78
- LogP (ALOGPS)
- -2.00
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 183.59999999999997
- Refractivity
- 73.28599999999999
- Polarizability
- 26.442050039520055
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092376085087
- pKa (strongest acidic)
- 8.213258845764797
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 88000
- ChEBI
- CHEBI:3867
- FooDB (Foods)
- FDB007483
- ChEBI
- 3867
- FooDB (Compounds)
- FDB007483
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Purines and pyrimidines
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", "Aminopyrimidines and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Hydropyrimidines", "Lactams", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Primary amines", "Pyrimidones", "Secondary alcohols", "Ureas", "Vinylogous amides"]
- External Descriptor Annotations
- ["glycoside"]
- Substituent Names
- ["Acetal", "Alcohol", "Amine", "Aminopyrimidine", "Aromatic heteromonocyclic compound", "Azacycle", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyrimidine", "Lactam", "Monosaccharide", "O-glycosyl compound", "Organic nitrogen compound", "Organic oxide", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Primary amine", "Pyrimidine", "Pyrimidone", "Secondary alcohol", "Urea", "Vinylogous amide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (31.01783932,2.692947723);(43.01783932,2.007919782);(56.99710422,2.825377572);(59.01275342,11.70892239);(60.02057802,2.702216536);(73.02840262,4.40792994);(74.03622722,2.131639822);(88.01549212,1.603142704);(89.02331672,6.343852315);(90.03114132,1.467202367);(102.0311413,1.977641111);(103.0389659,4.951619609);(104.0467905,1.541839692);(134.0573538,2.613923156);(142.0247117,2.416533248);(143.0325363,3.929502428);(144.0403609,1.79854998);(163.0600925,4.436141718);(184.035275,1.607420412);(200.0301891,2.358200826);(201.0380137,1.647752589);(213.0380137,1.500867036);(214.0458383,1.918529754);(215.0536629,2.260581233);(231.048577,1.752810063);(244.0564016,4.610472769);(245.0642262,3.213318698);(274.0669649,5.037112597);(275.0747895,2.321720477);(287.0747895,5.152119086);(288.0826141,5.062192361) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.8142148308);(73.0289544,0.7501723632);(85.0289544,0.3918928747);(86.03543675,0.9304374767);(88.05108681,0.770981879);(103.0395191,0.9926095957);(105.0551691,0.3728563294);(126.0303514,3.631903744);(127.014367,0.8270209561);(128.0460014,1.086731537);(132.0773016,0.3503563507);(133.0500838,0.5476580193);(134.0929516,0.3456289959);(142.025266,0.7106962358);(144.0409161,37.907117);(145.0500838,0.5712516348);(147.0657338,0.2978849066);(148.0722162,0.4765298952);(150.0878662,0.4804847202);(161.0449984,0.3849753994);(163.0606485,3.001962825);(214.0463954,0.3251197912);(244.05696,0.4368215908);(246.0726101,0.3128930791);(263.0879258,0.9543039723);(270.0726101,1.419369921);(276.0831748,0.5212339189);(288.0831748,15.64731117);(288.0831748,0.6099594629);(289.0671904,1.182391465);(306.0937395,22.94722806) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.546810497);(43.0296231,0.594720124);(45.03403978,0.6667449168);(56.01363868,0.7701376892);(73.04018778,0.5416073884);(99.01945234,11.96827557);(100.0034679,20.15362528);(101.0351024,3.294682153);(102.019118,1.962307578);(126.0303514,5.878589257);(127.014367,3.062191563);(128.0460014,2.026520721);(129.030017,0.6820021859);(142.025266,0.7939360067);(144.0409161,26.98644518);(145.0500838,3.039306722);(163.0606485,3.494720385);(173.0449984,0.769533432);(184.0358307,0.4856118069);(191.0555631,0.9308271328);(217.0824465,0.4311216486);(234.0613767,0.4257420194);(246.0613767,0.6689967638);(261.0722758,0.4559630324);(263.0879258,0.6399305058);(264.0719414,0.4412638748);(270.0726101,0.7050371094);(276.0831748,0.6274417096);(288.0831748,3.465065835);(289.0671904,0.7100719783);(306.0937395,1.780769927) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (28.01872406,1.376842244);(43.01838972,4.015328741);(43.0296231,12.46126374);(44.01363868,2.367763737);(45.03403978,0.9917531138);(45.04527316,11.17296828);(46.02928875,1.004326745);(59.01330434,0.8197332572);(69.00888765,0.8992863379);(70.04052213,1.034714178);(71.01330434,0.7252457851);(71.02453772,2.654146931);(73.0289544,1.08215425);(73.04018778,1.129133699);(86.03543675,13.45003495);(87.00821896,1.05317529);(88.05108681,23.28197697);(89.02386902,1.110783468);(101.023869,0.8309505421);(103.0395191,0.9206234651);(105.0551691,0.678611072);(126.0303514,1.417804414);(132.0773016,0.6618526477);(141.0187836,0.7991693379);(144.0409161,7.126906179);(145.0500838,1.941758787);(147.0657338,1.875614015);(163.0606485,0.8517930407);(217.0824465,0.814406909);(244.05696,0.6509281557);(246.0726101,0.7989497197) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.99798862,2.566505464);(44.01363868,1.519409916);(46.02928875,1.456910249);(56.99765427,1.0429797);(73.0289544,1.12813189);(85.00380227,0.937924372);(89.02386902,1.861399348);(97.00380227,1.713334103);(99.01945234,5.698001342);(103.0395191,2.231846356);(124.0147013,2.218921192);(124.9987169,1.230081122);(133.0500838,1.717180478);(142.025266,10.601874);(161.0449984,1.332038494);(166.025266,1.170885932);(177.039913,2.037372358);(184.0358307,1.32449236);(230.0300766,0.9682384452);(231.0617111,0.8979929115);(232.0457267,2.065858937);(233.0773611,1.235372859);(243.0617111,0.9437857877);(257.0409756,1.908428959);(259.0566257,2.708909304);(261.0722758,9.796334662);(272.0518747,3.22182161);(274.0675247,3.736249651);(286.0675247,6.974470356);(287.0515403,0.9980240348);(304.0780894,22.75522381) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (26.003074,0.8810409853);(28.01872406,0.8793484935);(41.01397303,2.612278193);(41.99798862,19.56838689);(43.01838972,1.135468051);(44.01363868,9.09735825);(53.01397303,1.132918311);(56.01363868,2.860096407);(59.01330434,0.6846494899);(59.02453772,3.940921379);(69.00888765,3.113745402);(69.99290324,2.994909858);(71.02453772,5.600797331);(72.0085533,3.215466861);(73.0289544,1.527873413);(84.01978668,3.468281062);(85.00380227,1.885091641);(97.00380227,0.691423023);(99.01945234,5.263040519);(124.0147013,2.653561564);(124.9987169,2.739765907);(142.025266,7.730785113);(161.0449984,1.411023389);(184.0358307,0.6952556039);(216.050812,1.213103249);(218.0664621,1.77058162);(261.0722758,2.782179511);(274.0675247,1.471727097);(286.0675247,3.413120721);(287.0515403,2.067078151);(304.0780894,1.498722518) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,1.281196335);(41.00273965,1.090432614);(41.01397303,16.6253168);(41.99798862,24.03972371);(43.01838972,3.399238071);(43.0296231,4.044349889);(44.01363868,2.275485528);(45.03403978,0.8318849865);(45.04527316,1.095565117);(46.02928875,0.6053933182);(59.01330434,0.7348433324);(59.02453772,0.8281599088);(66.009222,4.633714466);(68.02487206,0.6486578925);(69.00888765,0.8314590139);(71.02453772,0.888903611);(72.0085533,1.652021789);(73.0289544,1.756939164);(84.01978668,17.23835399);(86.03543675,1.289660952);(88.05108681,0.7936685086);(90.06673688,0.9682403432);(99.01945234,0.7315449703);(101.023869,1.193028023);(103.0395191,1.03228847);(113.0351024,0.8811423163);(114.019118,3.282097392);(144.0296827,0.6583931452);(161.0449984,1.687002191);(202.035162,1.990247879);(216.050812,0.9910462584) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broad bean | Pulses and beans | Publications | Show |
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