N-acetylalliin
Showing entry for N-acetylalliin
Identification
- PhytoHub ID
- PHUB002383
- Name
- N-acetylalliin
- Systematic Name
- (2R)-2-acetamido-3-[(S)-prop-2-enylsulfinyl]propanoic acid
- Synonyms
- N-acetyl-3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine
- CAS Number
- Not Available
- Average Mass
- 219.26
- Monoisotopic Mass
- 219.056529077
- Chemical Formula
- C8H13NO4S
- IUPAC Name
- (2R)-2-[(1-hydroxyethylidene)amino]-3-[(S)-prop-2-ene-1-sulfinyl]propanoic acid
- InChI Key
- CCCNUHFRBBIFHO-WJWGPLDTSA-N
- InChI Identifier
InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1
- SMILES
[H][C@@](C[S@@](=O)CC=C)(N=C(C)O)C(O)=O
- Structure
Structure for N-acetylalliin
Calculated Properties
- Solubility (ALOGPS)
- 1.30e+01 g/l
- LogS (ALOGPS)
- -1.23
- LogP (ALOGPS)
- -0.02
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 86.96000000000001
- Refractivity
- 53.6881
- Polarizability
- 21.145412377283762
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 0.8223288054011423
- pKa (strongest acidic)
- 3.5453989598068314
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Amino acid metabolites
- 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-alpha amino acids
- Alternative Parent Names
- ["Allyl sulfur compounds", "Carbonyl compounds", "Carboximidic acids", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Sulfinyl compounds", "Sulfoxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Carbonyl group", "Carboximidic acid", "Carboximidic acid derivative", "Carboxylic acid", "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", "Sulfinyl compound", "Sulfoxide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.094967124);(27.02292522,1.058135796);(39.02292522,5.568623555);(40.03074982,2.687248668);(41.00219012,1.465653814);(41.03857442,14.58794914);(42.01001472,0.7523051806);(42.04639902,2.35629087);(43.01783932,6.653292236);(43.05422362,2.269590924);(44.02566392,1.414981082);(44.99710422,4.085687456);(45.03348852,2.328369034);(47.01275342,0.7993365484);(58.02873712,1.880374099);(59.03656172,1.103333318);(84.04438632,1.12067628);(86.06003552,1.086273998);(90.01338312,0.815851233);(115.0263899,0.7806205518);(131.0576883,0.7784893097);(134.0270196,1.048331042);(173.0504934,1.202713507);(174.058318,0.7713592297);(175.0661426,1.026944091);(176.0011986,0.9474003682);(177.0090232,0.7124431578);(179.0246724,0.877281774);(201.0454075,1.102801238);(202.0532321,1.196804654);(204.032497,1.458215498) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.094967124);(27.02292522,1.058135796);(39.02292522,5.568623555);(40.03074982,2.687248668);(41.00219012,1.465653814);(41.03857442,14.58794914);(42.01001472,0.7523051806);(42.04639902,2.35629087);(43.01783932,6.653292236);(43.05422362,2.269590924);(44.02566392,1.414981082);(44.99710422,4.085687456);(45.03348852,2.328369034);(47.01275342,0.7993365484);(58.02873712,1.880374099);(59.03656172,1.103333318);(84.04438632,1.12067628);(86.06003552,1.086273998);(90.01338312,0.815851233);(115.0263899,0.7806205518);(131.0576883,0.7784893097);(134.0270196,1.048331042);(173.0504934,1.202713507);(174.058318,0.7713592297);(175.0661426,1.026944091);(176.0011986,0.9474003682);(177.0090232,0.7124431578);(179.0246724,0.877281774);(201.0454075,1.102801238);(202.0532321,1.196804654);(204.032497,1.458215498) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (84.04439,15.14);(86.06004,7.61);(88.0393,14.4);(89.00556,8.23);(114.05495,7.95);(114.05495,7.95);(130.04987,29.37);(132.06552,11.89);(162.02194,6.2);(162.02194,6.2);(162.02194,6.2);(174.05833,12.22);(178.01686,9.57);(180.03251,7.35);(202.05324,30.62);(202.05324,30.62);(202.05324,30.62);(220.06381,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,61.46);(48.97426,10.04);(60.04439,4.45);(62.98991,7.68);(84.04439,100.0);(86.06004,6.21);(88.0393,41.81);(89.00556,31.14);(91.02121,10.26);(114.05495,7.35);(114.05495,7.35);(120.99539,5.49);(130.04987,28.48);(136.00629,7.03);(162.02194,10.77);(162.02194,10.77);(162.02194,10.77) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,15.29);(42.03383,10.9);(45.03349,11.13);(48.97426,57.69);(60.04439,9.33);(60.97426,11.62);(62.98991,7.66);(70.995,12.35);(73.01065,100.0);(73.02841,9.71);(84.04439,52.6);(86.06004,13.12);(88.0393,7.52);(89.00556,6.37);(114.05495,21.79);(114.05495,21.79);(130.03211,6.63) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (84.04549,62.89);(86.02475,100.0);(86.06114,39.33);(112.0404,34.62);(112.0404,34.62);(128.03532,92.18);(130.05097,93.4) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (48.97536,23.39);(58.02984,22.06);(84.04549,100.0);(86.02475,72.67);(86.06114,41.88);(86.99101,33.05);(89.00666,25.2);(112.0404,61.97);(112.0404,61.97);(128.03532,22.95);(130.05097,95.62) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.03967,11.74);(48.97536,100.0);(58.02984,14.04);(68.98044,23.41);(70.99609,31.56);(86.99101,11.46);(89.00666,34.09) |
Food Sources
No food source information available
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