Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 19:08:43 UTC |
---|
Update Date | 2021-09-26 23:14:38 UTC |
---|
HMDB ID | HMDB0257983 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol |
---|
Description | 2-amino-3-(4-hydroxyphenyl)propane-1,1-diol belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on 2-amino-3-(4-hydroxyphenyl)propane-1,1-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | InChI=1S/C9H13NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8-9,11-13H,5,10H2 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C9H13NO3 |
---|
Average Molecular Weight | 183.207 |
---|
Monoisotopic Molecular Weight | 183.089543283 |
---|
IUPAC Name | 2-amino-3-(4-hydroxyphenyl)propane-1,1-diol |
---|
Traditional Name | 2-amino-3-(4-hydroxyphenyl)propane-1,1-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC(CC1=CC=C(O)C=C1)C(O)O |
---|
InChI Identifier | InChI=1S/C9H13NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8-9,11-13H,5,10H2 |
---|
InChI Key | APPGMLFFWAMCJO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Phenethylamines |
---|
Direct Parent | Amphetamines and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Amphetamine or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Carbonyl hydrate
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #1 | C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(O[Si](C)(C)C)O[Si](C)(C)C | 2013.9 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #1 | C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(O[Si](C)(C)C)O[Si](C)(C)C | 2031.6 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #1 | C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(O[Si](C)(C)C)O[Si](C)(C)C | 2063.3 | Standard polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC(C(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2191.1 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC(C(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2066.9 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC(C(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2227.1 | Standard polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #3 | C[Si](C)(C)OC(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 2165.8 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #3 | C[Si](C)(C)OC(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 2176.3 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TMS,isomer #3 | C[Si](C)(C)OC(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 2174.6 | Standard polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,5TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2251.4 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,5TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2139.9 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,5TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2072.1 | Standard polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2904.8 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2762.4 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2527.8 | Standard polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3116.7 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2831.9 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2586.2 | Standard polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3034.5 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2912.4 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2561.4 | Standard polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3327.3 | Semi standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3004.2 | Standard non polar | 33892256 | (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2577.2 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-8900000000-e0287aff352454ea5e4c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-Amino-3-(4-hydroxyphenyl)propane-1,1-diol GC-MS (TBDMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 10667766 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 21915992 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
|
---|