metabolite

Showing entry for N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine

Identification

PhytoHub ID
PHUB002339
Name
N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
310.45
Monoisotopic Mass
310.04795597
Chemical Formula
C10H18N2O3S3
IUPAC Name
(2R)-2-[(1-hydroxyethylidene)amino]-3-({[3-(methylsulfanyl)propyl]thio(carbonoimidyl)}sulfanyl)propanoic acid
InChI Key
YFSVKZLSYUUTEW-QMMMGPOBSA-N
InChI Identifier
InChI=1S/C10H18N2O3S3/c1-7(13)12-8(9(14)15)6-18-10(16)11-4-3-5-17-2/h8H,3-6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1
SMILES
[H][C@@](CSC(S)=NCCCSC)(N=C(C)O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.06e-02 g/l
LogS (ALOGPS)
-3.64
LogP (ALOGPS)
1.38
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
9
Polar Surface Area
82.25
Refractivity
79.7163
Polarizability
32.67825703810081
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
4.736021765842465
pKa (strongest acidic)
3.627418178576798
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Glucosinolate and isothiocyanate metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
1-cyano-2,3-epithiopropaneN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsShow Food Phytochemical
EpithionitrileMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot 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-alpha amino acids
Alternative Parent Names
["Carbonyl compounds", "Carboximidic acids", "Carboxylic acids", "Cysteine and derivatives", "Dialkylthioethers", "Dithiohemiacetals", "Fatty acids and conjugates", "Hemiacetals", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Sulfenyl compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Carbonyl group", "Carboximidic acid", "Carboximidic acid derivative", "Carboxylic acid", "Cysteine or derivatives", "Dialkylthioether", "Dithiohemiacetal", "Fatty acid", "Hemiacetal", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha-amino acid", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound", "Sulfenyl compound", "Thioether"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(15.02292652,1.011738795);(43.01784114,1.784037418);(89.04194771,3.111904244);(106.0684968,2.516088057);(116.0164612,1.006169209);(120.0113759,5.521954098);(122.0270259,0.9764203925);(130.0498695,2.179707805);(144.0113759,1.392097771);(146.0270259,4.439756986);(148.0249177,1.131516983);(162.0219405,15.93770375);(164.0375906,14.98889109);(166.0532407,1.049743663);(168.0688907,2.094897443);(194.0126388,1.342602367);(205.9940115,1.288678098);(251.0341025,0.9617975804);(252.0181181,0.8206101914);(263.0518608,0.9240995269);(265.0497526,1.577145777);(269.0446672,2.671183616);(293.0446672,4.088618416);(295.0239318,0.8965172054);(311.0552319,6.873294788)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03857658,1.809132031);(43.01784114,1.493135489);(60.04439023,1.018064101);(71.01275576,1.41710231);(74.02365479,1.25671934);(75.02629764,1.328357113);(84.04439023,1.850286009);(87.02629764,1.206066566);(88.03930485,1.501904182);(89.04194771,7.489128291);(104.0528467,0.9471263608);(106.0684968,2.046349149);(120.0113759,2.680567663);(130.0498695,3.155460938);(146.0270259,1.226026888);(148.0249177,4.158680148);(162.0219405,4.057585924);(164.0375906,2.614175353);(178.9943459,0.9307676882);(179.9969887,0.8822054127);(205.9940115,1.028320584);(223.0391879,3.177811315);(251.0341025,1.788973609);(252.0181181,1.354478953);(253.0133671,0.8801079896);(263.0518608,1.172637724);(265.0497526,2.253053131);(269.0446672,2.346055739);(277.0675108,2.000752703);(293.0446672,2.282454161);(311.0552319,2.085574796)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(15.02292652,2.190196145);(41.00219107,0.7193997596);(41.03857658,3.973062484);(43.01784114,3.38105962);(43.05422664,1.728846685);(44.04947561,0.9884270747);(44.97934745,0.8079339714);(45.06987671,0.9369033366);(46.99499752,2.806560352);(60.04439023,1.539275403);(61.01064758,2.07638186);(63.02629764,0.9267390136);(73.01064758,1.139392493);(75.02629764,1.596248823);(84.04439023,7.297062039);(87.02629764,2.160355897);(88.03930485,4.492724931);(89.04194771,7.927674866);(90.03719668,1.130292037);(105.9779675,1.226285262);(106.0684968,1.35377712);(116.0164612,4.932875199);(118.0321113,0.6973077166);(120.0113759,6.667450323);(130.0498695,2.699231264);(131.9936176,0.8475832556);(146.0092677,1.316798886);(146.0270259,0.9769526729);(162.0219405,2.132734994);(164.0375906,1.048070524);(223.0391879,1.062301403)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(32.98044461,1.024825701);(44.98044461,1.572750321);(46.99609468,20.14986066);(58.02983733,1.405397548);(100.0226438,1.976082163);(102.0382938,1.055033045);(104.0539439,1.819541844);(141.9790647,1.123538773);(146.0103648,9.653365959);(148.0260149,2.791801635);(162.0230377,2.892284159);(179.9980859,2.34076612);(203.9794586,1.998220728);(261.0373079,1.956985826);(263.0529579,1.525030182);(265.0508497,2.164208414);(267.0301143,4.930841021);(275.0529579,2.001445066);(291.0301143,3.62296039);(309.040679,14.55864514)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(32.98044461,1.408304386);(41.00328823,0.874194419);(44.98044461,3.416383209);(46.99609468,28.28306309);(57.97569358,1.528641288);(58.02983733,2.220253319);(59.99134364,1.113047425);(88.04040201,0.6832121304);(100.0226438,0.8632613637);(102.0382938,0.9052733623);(104.0539439,5.927877769);(114.0382938,0.9140036859);(116.0175584,0.7757861523);(120.012473,0.7476286559);(128.0353166,1.344172502);(130.0509667,1.093005141);(131.9947148,0.9841914753);(144.012473,1.101140915);(146.0103648,6.512367001);(148.0260149,1.193827348);(162.0230377,3.567162406);(163.9667858,0.7460377693);(179.9980859,7.702187748);(221.0060077,0.8049254919);(265.0508497,0.7845447581);(267.0301143,1.168580987);(275.0529579,2.499951609);(309.040679,1.033108077)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(32.98044461,1.901526888);(41.9985372,1.103667828);(44.98044461,4.943162396);(46.99609468,41.91681395);(57.97569358,4.117538979);(58.02983733,2.52498693);(59.99134364,3.294340469);(87.0273948,1.195519039);(91.96341464,4.331639991);(104.0539439,2.610232798);(128.0353166,2.833078523);(131.9947148,1.159183357);(146.0103648,3.475175211);(163.9667858,1.16706175);(179.9980859,3.793722063)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
1-cyano-2,3-epithiopropaneCommon cabbageVegetables, Cabbages PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
1-cyano-2,3-epithiopropane N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteinehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC10H18N2O3S3310.04795597 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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