Iberin N-acetyl-cysteine
precursor
Showing entry for Iberin N-acetyl-cysteine
Identification
- PhytoHub ID
- PHUB002319
- Name
- Iberin N-acetyl-cysteine
- Systematic Name
- 2-acetamido-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 326.44
- Monoisotopic Mass
- 326.04287059
- Chemical Formula
- C10H18N2O4S3
- IUPAC Name
- (2R)-2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid
- InChI Key
- RBVJIAJZFANPKT-LQABBHMDSA-N
- InChI Identifier
InChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15)/t8-,19?/m0/s1
- SMILES
[H][C@@](CSC(S)=NCCCS(C)=O)(N=C(C)O)C(O)=O
- Structure
Structure for Iberin N-acetyl-cysteine
Calculated Properties
- Solubility (ALOGPS)
- 3.47e-01 g/l
- LogS (ALOGPS)
- -2.97
- LogP (ALOGPS)
- 0.76
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 9
- Polar Surface Area
- 99.32
- Refractivity
- 81.47300000000001
- Polarizability
- 33.143931508679415
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 4.426644345652329
- pKa (strongest acidic)
- 3.37428915033789
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 78068908
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite Sub-class
- Not Available
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", "Carbonyl compounds", "Carboxylic acids", "Cysteine and derivatives", "Dithiocarbamic acid esters", "Fatty acids and conjugates", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Secondary carboxylic acid amides", "Sulfenyl compounds", "Sulfinyl compounds", "Sulfoxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetamide", "Aliphatic acyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cysteine or derivatives", "Dithiocarbamic acid ester", "Fatty acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-l-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organosulfur compound", "Secondary carboxylic acid amide", "Sulfenyl compound", "Sulfinyl compound", "Sulfoxide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (15.02292652,0.685147857);(43.01784114,1.69595733);(105.0368623,2.89181832);(116.0164612,1.020219694);(120.0113759,5.273225727);(122.0270259,0.9198224845);(122.0634114,2.38297535);(130.0498695,2.115478605);(144.0113759,1.33884541);(146.0270259,4.269434448);(157.9906404,2.922745971);(160.0062905,0.6943590768);(162.0219405,15.43525949);(164.0198324,1.017335357);(164.0375906,14.53257403);(166.0532407,1.01345628);(168.0688907,2.009887196);(205.9940115,1.26358006);(210.0075534,1.298922438);(263.0518608,0.8361249386);(267.0290171,1.035814188);(268.0130327,0.7706415683);(281.0446672,1.47371222);(285.0395818,2.449121079);(309.0395818,4.733938431);(327.0501465,6.329267883) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03857658,1.284011441);(43.01784114,1.384420747);(58.06512568,1.111474751);(60.04439023,0.9474146576);(71.01275576,1.46606574);(74.02365479,1.249231938);(84.04439023,1.860959469);(88.03930485,1.402153539);(91.02121226,1.114086326);(103.0212123,1.241945882);(105.0368623,7.349011867);(112.0393049,0.8531332012);(116.0342195,0.8593144736);(120.0113759,2.664852125);(122.0634114,2.075148707);(130.0498695,3.274247892);(146.0270259,1.22679714);(162.0219405,4.239973846);(164.0198324,4.115010177);(164.0375906,2.719030927);(195.9919034,0.8884984089);(205.9940115,1.073738942);(239.0341025,3.190604911);(249.0725962,0.7640216573);(267.0290171,2.156212104);(268.0130327,1.362046429);(281.0446672,2.256554363);(285.0395818,2.298785821);(293.0624254,2.027124692);(309.0395818,2.916454693);(327.0501465,2.067424987) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,1.118181655);(39.02292652,1.754483822);(41.00219107,0.8241733678);(41.03857658,4.869201319);(43.01784114,3.811377445);(43.05422664,3.822621547);(46.99499752,0.8227793903);(56.04947561,0.9578100768);(58.06512568,3.7397761);(60.04439023,1.231610753);(77.0055622,1.028293273);(84.04439023,6.060071864);(88.03930485,3.718399104);(89.04194771,0.8112428162);(104.0528467,0.756946437);(105.0368623,4.041626601);(116.0164612,4.199078952);(120.0113759,5.576600119);(122.0634114,0.813302195);(130.0498695,4.064479346);(131.9936176,1.534363454);(143.9936176,1.424229744);(146.0092677,2.784549897);(146.0270259,0.7873200848);(148.0249177,2.315116424);(157.9906404,0.8156802072);(162.0219405,3.928324448);(164.0375906,2.299028644);(217.0463815,1.319713462);(221.0412961,1.215666927);(239.0341025,0.8047685373) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (44.98044461,0.9526442582);(58.02983733,1.180352219);(60.97535923,1.546010574);(62.9910093,31.85692387);(100.0226438,1.577417286);(102.0382938,1.730291512);(120.0488585,1.183012247);(157.9739793,1.04279694);(162.0052795,6.554410058);(162.0230377,2.410944162);(164.0209295,1.918211996);(195.9930005,1.629846416);(203.9794586,1.669737716);(221.0060077,0.8439902723);(261.0373079,1.737288235);(263.0529579,1.14154088);(281.0457644,1.643381384);(283.0250289,3.590877172);(291.0478725,1.519370442);(307.0250289,3.545346035);(325.0355936,10.99533294) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,1.818166547);(32.98044461,0.6751247477);(44.98044461,4.560391033);(57.97569358,0.8386311615);(58.02983733,1.381271453);(60.97535923,3.735176666);(62.9910093,55.79906217);(120.0488585,1.842251302);(128.0353166,0.7682644613);(130.0509667,0.6392672347);(144.012473,0.6646343891);(162.0052795,2.136625668);(162.0230377,1.89947683);(195.9930005,2.864799332);(291.0478725,0.9569179602) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00328823,2.974913482);(32.98044461,1.348764015);(41.9985372,1.059368694);(44.98044461,5.851645547);(57.97569358,3.437585182);(58.02983733,2.404058684);(59.99134364,2.589742786);(60.97535923,5.465777836);(62.9910093,38.72130286);(91.96341464,3.053233016);(120.0488585,1.77848993);(128.0353166,2.794084751);(131.9947148,1.421960688);(134.0103648,1.09190155);(162.0052795,2.282187412);(187.0182867,0.946597779);(195.9930005,2.587575998);(221.0060077,1.040916772) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Common cabbage | Vegetables, Cabbages | Publications | Show |
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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available