precursor metabolite

Showing entry for N-Acetyl-S-(2-carboxypropyl) cysteine

Identification

PhytoHub ID
PHUB001854
Name
N-Acetyl-S-(2-carboxypropyl) cysteine
Systematic Name
Not Available
Synonyms
  • 3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
  • CPMA
  • NACPC
CAS Number
73614-35-4
Average Mass
249.28
Monoisotopic Mass
249.067093761
Chemical Formula
C9H15NO5S
IUPAC Name
3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid
InChI Key
NCVHUCCOTCVUCB-MSZQBOFLSA-N
InChI Identifier
InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m0/s1
SMILES
[H]N([C@@H](CSCC(C)C(O)=O)C(O)=O)C(C)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.56e+00 g/l
LogS (ALOGPS)
-1.84
LogP (ALOGPS)
0.31
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
103.69999999999999
Refractivity
57.72610000000001
Polarizability
24.25560615098232
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-1.9963921913893667
pKa (strongest acidic)
3.5747009760631343
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
Miscellaneous phytochemical metabolites
Metabolite Class
Miscellaneous phytochemical metabolites
Metabolite Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Garlic sulphur-containing compoundsMiscellaneous phytochemicalsNot AvailableNot AvailableShow Food Phytochemical
Onion sulphur-containing compoundsNot AvailableNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
N-acyl-L-alpha-amino acids
Alternative Parent Names
["Acetamides", "Branched fatty acids", "Carbonyl compounds", "Carboxylic acids", "Cysteine and derivatives", "Dialkylthioethers", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides", "Sulfenyl compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetamide", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cysteine or derivatives", "Dialkylthioether", "Dicarboxylic acid or derivatives", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "N-acyl-l-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Secondary carboxylic acid amide", "Sulfenyl compound", "Thioether"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03857658,2.135132711);(43.01784114,1.895388168);(43.05422664,0.9141973892);(69.0334912,1.427130244);(73.02840582,1.872955861);(84.04439023,0.8301917028);(87.04405588,9.811508717);(88.03930485,1.203881795);(89.05970595,0.7960289698);(119.0161269,1.073409424);(121.0317769,0.8341381748);(130.0498695,8.636993838);(133.0317769,1.728825642);(146.0270259,0.8573598691);(162.0219405,2.256675162);(162.058326,1.200788282);(164.0375906,1.695668795);(190.0532407,3.28087502);(191.0372563,1.16408026);(204.0688907,4.605265464);(208.0638053,3.908265243);(214.0532407,1.586539383);(232.0638053,15.64545342);(250.07437,10.92476437)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(39.02292652,2.005244015);(41.03857658,4.274804718);(43.01784114,1.323270016);(43.05422664,0.99762815);(68.99710569,1.138499906);(69.0334912,2.136908334);(71.01275576,1.098958949);(73.01064758,1.371094353);(75.02629764,1.363538469);(84.04439023,1.605752625);(85.02840582,1.622285427);(87.04405588,7.057389044);(88.03930485,1.67288998);(101.0055622,1.456259262);(102.9848268,1.09935912);(103.0212123,5.002394635);(116.0164612,1.06193942);(119.0161269,4.635352442);(120.0113759,4.322411392);(121.0317769,3.739568404);(130.0498695,3.287055134);(146.0270259,1.748879178);(160.0062905,1.216989722);(162.0219405,5.637672404);(162.058326,2.38012731);(164.0375906,2.489445019);(190.0532407,2.558588626);(204.0688907,2.188962951);(208.0638053,1.219915326);(232.0638053,3.169837541);(250.07437,1.159537004)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.02292652,2.324517314);(41.03857658,6.418404391);(43.01784114,3.801722128);(43.05422664,1.515864956);(57.0334912,0.8959228209);(60.04439023,1.21350145);(70.99499752,0.9232068869);(73.01064758,5.642188335);(73.02840582,1.544556394);(75.02629764,2.293031181);(84.04439023,8.32921816);(86.0600403,0.88017481);(87.02629764,5.14408698);(87.04405588,2.951116351);(88.03930485,5.165163631);(89.04194771,1.506631642);(103.0212123,1.195809446);(114.0549549,0.8778482194);(114.9848268,1.400460862);(116.0164612,3.219175699);(117.0368623,1.05203954);(119.0161269,1.231355606);(120.0113759,3.143243353);(130.0321113,1.079110958);(130.0498695,3.821494497);(145.0317769,1.117555649);(158.0634114,1.305663541);(160.042676,0.9562944322);(162.0219405,1.674325527);(162.058326,2.424839414);(190.0532407,0.8979354326)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(58.02983733,1.754836065);(85.02950298,7.39175356);(87.04515304,1.85471233);(119.017224,9.602566634);(128.0353166,5.269283977);(144.012473,5.876267956);(162.0230377,21.67982085);(204.0699879,2.855955285);(206.0492524,4.855744753);(230.0492524,5.162230435);(248.0598171,13.97904402)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00328823,1.615814403);(58.02983733,3.684234807);(71.01385292,1.116641927);(73.01174474,4.574084335);(73.02950298,1.583245784);(75.0273948,1.815965532);(84.04548739,1.868472819);(85.02950298,4.361666634);(86.02475195,1.074808931);(101.0066594,3.635262408);(102.9859239,1.528383143);(116.0175584,2.766607029);(119.017224,17.57443243);(120.012473,2.474174052);(128.0353166,4.418972272);(144.012473,3.584973596);(162.0230377,8.816340539);(162.0594232,1.225262815);(186.0594232,1.298716913);(188.0386878,1.518021849);(204.0699879,2.588482627);(206.0492524,2.590147505);(230.0492524,2.068548972);(248.0598171,2.504730967)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(32.98044461,4.048730294);(41.00328823,3.971135864);(41.9985372,2.035142218);(44.98044461,3.086212951);(44.99820285,1.605244514);(46.99609468,1.484164007);(58.02983733,11.73700532);(68.99820285,2.051242742);(73.01174474,3.742879265);(75.0273948,4.212379271);(84.04548739,3.751887373);(85.02950298,4.258623303);(86.02475195,4.468991744);(88.04040201,2.321471896);(101.0066594,3.106632708);(114.9859239,1.496576622);(116.0175584,1.29211245);(117.9968229,2.423026163);(119.017224,5.432055969);(120.012473,3.691870299);(128.0353166,3.956066931);(144.012473,1.971771836);(145.9917376,1.439929266);(162.0230377,2.498377129)

Food Sources

NameGroup
Common cabbageVegetables, Cabbages PublicationsShow

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 PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Garlic sulphur-containing compounds N-Acetyl-S-(2-carboxypropyl) cysteinehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC9H15NO5S249.067093761 Publications
Onion sulphur-containing compounds N-Acetyl-S-(2-carboxypropyl) cysteinehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC9H15NO5S249.067093761 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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