| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 20:44:09 UTC |
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| Updated at | 2022-03-17 20:44:09 UTC |
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| NP-MRD ID | NP0047679 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (R)C(S)S-Alliin |
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| Description | (R)C(S)S-Alliin, also known as alliin, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (R)C(S)S-Alliin is a very strong basic compound (based on its pKa). Outside of the human body, (R)C(S)S-Alliin has been detected, but not quantified in, a few different foods, such as garden onions, garlics, and onion-family vegetables. This could make (R)C(S)S-alliin a potential biomarker for the consumption of these foods. |
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| Structure | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) |
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| Synonyms | | Value | Source |
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| 3-(Allylsulphinyl)-L-alanine | HMDB | | Alliin | HMDB | | S-Allylcysteine sulfoxide | HMDB | | S-(2-Propenyl)cysteine sulfoxide | HMDB | | Alliin, (L-ala)-(R)-isomer | HMDB | | Isoalliin | HMDB | | Alliin, (L-ala)-(S)-isomer | HMDB | | Alliin, (L-ala)-isomer | HMDB | | 2-Amino-3-(prop-2-ene-1-sulfinyl)propanoate | Generator | | 2-Amino-3-(prop-2-ene-1-sulphinyl)propanoate | Generator | | 2-Amino-3-(prop-2-ene-1-sulphinyl)propanoic acid | Generator | | PCSO | MeSH |
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| Chemical Formula | C6H11NO3S |
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| Average Mass | 177.2210 Da |
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| Monoisotopic Mass | 177.04596 Da |
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| IUPAC Name | 2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid |
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| Traditional Name | allin |
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| CAS Registry Number | 556-27-4 |
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| SMILES | NC(CS(=O)CC=C)C(O)=O |
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| InChI Identifier | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) |
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| InChI Key | XUHLIQGRKRUKPH-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Allium cepa | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| | Allium fistulosum | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| | Allium sativum | FooDB | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Alpha amino acids |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid
- Sulfoxide
- Allyl sulfur compound
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Sulfinyl compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Amine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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