Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-11-23 19:41:15 UTC |
---|
Updated at | 2021-08-19 23:59:26 UTC |
---|
NP-MRD ID | NP0002820 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4-Hydroxybenzyl alcohol |
---|
Provided By | BMRB |
---|
Description | 4-Hydroxybenzyl alcohol, also known as p-methylolphenol or 4-(hydroxymethyl)phenol, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 4-Hydroxybenzyl alcohol exists in all living organisms, ranging from bacteria to humans. 4-Hydroxybenzyl alcohol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 4-Hydroxybenzyl alcohol is found in Anethum graveolens, Arcangelisia gusanlung, Bacopa monnieri, Bletilla striata, Cucurbita pepo, Galeola faberi, Gymnadenia conopsea, Homo sapiens, Lupinus angustifolius, Dactylorhiza hatagirea, Oxalis pes-caprae, Populus laurifolia and Sorghum halepense. It was first documented in 2001 (PMID: 11766131). Based on a literature review very few articles have been published on 4-Hydroxybenzyl alcohol (PMID: 17984079) (PMID: 21500777) (PMID: 34065028) (PMID: 33930711). |
---|
Structure | InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 |
---|
Synonyms | Value | Source |
---|
p-Methylolphenol | ChEBI | 4-(Hydroxymethyl)phenol | HMDB | 4-Methylol phenol | HMDB | Gastrodigenin | HMDB | p-Hydroxybenzyl alcohol | HMDB | 4-(Hydroxymethyl)phenol (acd/name 4.0) | HMDB | 4-Hydroxybenzenemethanol | HMDB | 4-Methylolphenol | HMDB | a-Hydroxy-p-cresol | HMDB | alpha-Hydroxy-p-cresol | HMDB | b4-Hydroxy-enzenemethanol | HMDB | p-(Hydroxymethyl)phenol | HMDB | p-Hydroxy-benzyl alcohol | HMDB | 4-Hydroxybenzyl alcohol | ChEBI |
|
---|
Chemical Formula | C7H8O2 |
---|
Average Mass | 124.1372 Da |
---|
Monoisotopic Mass | 124.05243 Da |
---|
IUPAC Name | 4-(hydroxymethyl)phenol |
---|
Traditional Name | P-hydroxybenzyl alcohol |
---|
CAS Registry Number | Not Available |
---|
SMILES | OCC1=CC=C(O)C=C1 |
---|
InChI Identifier | InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 |
---|
InChI Key | BVJSUAQZOZWCKN-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzyl alcohols |
---|
Direct Parent | Benzyl alcohols |
---|
Alternative Parents | Not Available |
---|
Substituents | Not Available |
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | |
---|
Predicted Properties | |
---|
External Links |
---|
HMDB ID | HMDB0011724 |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FoodDB ID | FDB012553 |
---|
KNApSAcK ID | C00029533 |
---|
Chemspider ID | 122 |
---|
KEGG Compound ID | C17467 |
---|
BioCyc ID | 4-HYDROXY-BENZYL-ALCOHOL |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Gastrodigenin |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 125 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 67410 |
---|
Good Scents ID | rw1107691 |
---|
References |
---|
General References | - Nair B: Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50. [PubMed:11766131 ]
- Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Yu LL, Hu WC, Ding G, Li RT, Wei JH, Zou ZM, Wang MH: Gusanlungionosides A-D, potential tyrosinase inhibitors from Arcangelisia gusanlung. J Nat Prod. 2011 May 27;74(5):1009-14. doi: 10.1021/np100900k. Epub 2011 Apr 18. [PubMed:21500777 ]
- Guardiola JJ, Hardesty JE, Beier JI, Prough RA, McClain CJ, Cave MC: Plasma Metabolomics Analysis of Polyvinyl Chloride Workers Identifies Altered Processes and Candidate Biomarkers for Hepatic Hemangiosarcoma and Its Development. Int J Mol Sci. 2021 May 11;22(10). pii: ijms22105093. doi: 10.3390/ijms22105093. [PubMed:34065028 ]
- Leyva VE, Lopez JM, Zevallos-Ventura A, Cabrera R, Canari-Chumpitaz C, Toubiana D, Maruenda H: NMR-based leaf metabolic profiling of V. planifolia and three endemic Vanilla species from the Peruvian Amazon. Food Chem. 2021 Oct 1;358:129365. doi: 10.1016/j.foodchem.2021.129365. Epub 2021 Feb 23. [PubMed:33930711 ]
|
---|