| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 12:55:15 UTC |
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| Update date | 2018-05-04 14:12:38 UTC |
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| FoodComEx ID | PC001222 |
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| FoodDB Record | FDB012675 |
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| Chemical Information |
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| Name | S-Allylcysteine |
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| Description | Occurs in garlic. Potential nutriceutical. S-Allylcysteine is found in garden onion, soft-necked garlic, and onion-family vegetables. |
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| CAS Number | 21593-77-1 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| L-Cysteine, S-2-propenyl- | biospider | | L-deoxyallIIn | biospider | | S-2-Propenyl-L-cysteine | HMDB | | S-allyl-l -cysteine | biospider | | S-Allylcysteine | db_source |
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| Chemical Formula | C6H11NO2S |
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| IUPAC name | 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid |
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| InChI Identifier | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) |
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| InChI Key | ZFAHNWWNDFHPOH-UHFFFAOYSA-N |
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| Isomeric SMILES | NC(CSCC=C)C(O)=O |
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| Average Molecular Weight | 161.222 |
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| Monoisotopic Molecular Weight | 161.051049291 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Cysteine and derivatives |
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| Alternative Parents | |
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| Substituents | - Cysteine or derivatives
- Alpha-amino acid
- Amino acid
- Allyl sulfur compound
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Thioether
- Sulfenyl compound
- Dialkylthioether
- Carbonyl group
- Amine
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Mp 218° | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | -18°C |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | E401 |
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| AKSci | J11186 |
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| AKSci | J93933 |
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| Cayman Chemical | 14014 |
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| Glentham | GP5151 |
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| Toronto Research Chemicals | D232180 |
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