| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:38:05 UTC |
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| Update Date | 2016-11-09 01:18:10 UTC |
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| Accession Number | CHEM025841 |
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| Identification |
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| Common Name | 5-Hydroxyprocurcumenol |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C15H22O3 |
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| Average Molecular Mass | 250.333 g/mol |
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| Monoisotopic Mass | 250.157 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one |
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| Traditional Name | (1S,3aS,8aR)-1,8a-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-2,3,3a,8-tetrahydroazulen-6-one |
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| SMILES | [H][C@@]12CC[C@](C)(O)[C@@]1(O)CC(=C(C)C)C(=O)C=C2C |
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| InChI Identifier | InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3/t12-,14-,15+/m0/s1 |
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| InChI Key | MBUWIGIPGMJVMN-AEGPPILISA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Guaianes |
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| Alternative Parents | |
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| Substituents | - Guaiane sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- 1,2-diol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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 | splash10-0udi-0090000000-7f704febdd06b1e3480e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0lyo-4590000000-6946fdd062ffb6ebb478 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9100000000-9b4558c7e00cf9ead04b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-f2a62de62c5d93f96ba0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-555f9b020b8bd5f5a74a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0n4i-8910000000-7ad253d1fc32ded1faa3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-b964d6c4a09b60f564b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gc0-8490000000-004c3f7ed3486bf4cc18 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9810000000-2ef3528437968ba1b7fb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-0dd1e5565d33dd37f20a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1490000000-e63f77586567a342b3ca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ays-5790000000-4ab86562b3aefc2d5b8e | 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 | HMDB0302605 |
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| FooDB ID | FDB005324 |
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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 | 30826816 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 14633012 |
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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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