| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:29:45 UTC |
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| Update Date | 2016-11-09 01:15:51 UTC |
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| Accession Number | CHEM018735 |
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| Identification |
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| Common Name | Benaxibine |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino}benzoate | Generator | | 4-(D-xylosylamino)Benzoic acid | MeSH | | 4-(D-xylosylamino)Benzoic acid, sodium salt | MeSH | | 4-Aminobenzoic acid-N-xyloside | MeSH | | 4-Aminobenzoic acid-N-xyloside, sodium salt | MeSH | | P-(xylosylamino)Benzoic acid | MeSH | | Para-aminobenzoic acid-N-D-xyloside | MeSH | | Sodium-4-aminobenzoic acid-N-xyloside | MeSH |
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| Chemical Formula | C12H15NO6 |
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| Average Molecular Mass | 269.253 g/mol |
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| Monoisotopic Mass | 269.090 g/mol |
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| CAS Registry Number | 27661-27-4 |
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| IUPAC Name | 4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino}benzoic acid |
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| Traditional Name | 4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino}benzoic acid |
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| SMILES | [H][C@@]1(O)COC([H])(NC2=CC=C(C=C2)C(O)=O)[C@]([H])(O)[C@@]1([H])O |
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| InChI Identifier | InChI=1S/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/t8-,9+,10-,11?/m1/s1 |
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| InChI Key | HLDUHCYBUVVDOT-GZBOUJLJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Glycosylamines |
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| Alternative Parents | |
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| Substituents | - N-glycosyl compound
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Aniline or substituted anilines
- Phenylalkylamine
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Amino acid or derivatives
- Amino acid
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Secondary amine
- Polyol
- Alcohol
- Amine
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Organonitrogen compound
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0190000000-a30a4e3f9aab948eff47 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0590000000-e6955aa63451545e43b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g0-5930000000-ad7ffbecace5b5033139 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0790000000-d0dde03892390075a7b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-2940000000-27e483a96be653b76ad1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000f-9800000000-26a99fae059b3a62c757 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 65760 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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