| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:53:24 UTC |
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| Update Date | 2016-11-09 01:18:14 UTC |
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| Accession Number | CHEM026259 |
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| Identification |
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| Common Name | 19-Hydroxyroyleanone |
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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 | C20H28O4 |
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| Average Molecular Mass | 332.434 g/mol |
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| Monoisotopic Mass | 332.199 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (4bS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione |
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| Traditional Name | (4bS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-2-isopropyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
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| SMILES | CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1=O |
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| InChI Identifier | InChI=1S/C20H28O4/c1-11(2)14-16(22)12-6-7-13-19(3,10-21)8-5-9-20(13,4)15(12)18(24)17(14)23/h11,13,21,23H,5-10H2,1-4H3/t13-,19+,20-/m0/s1 |
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| InChI Key | DXYPTVWSUNHLCG-SVIJTADQSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Vinylogous acid
- Ketone
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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 | splash10-0159-0129000000-49c88fcf34a415e60fa8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-2297000000-ec65bca07b0f8ea02974 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-8930000000-0e51e9161f4d27ed1a2d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-65b637818c4bd3e9137f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gx0-0039000000-b66ee29109decb0dd1a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-2693000000-26370107d86f8e92e7d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-85b3dde7ebf383e02a9a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fsi-0398000000-a6fd8585de205f3e04f7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avi-9460000000-012f913e53ccdd0eb4d3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-bd69facddc36af19b908 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0019000000-57a37c917d85fd311dc0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0094000000-d1a21c092c82d02e0bf3 | 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 | HMDB0302942 |
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| FooDB ID | FDB006998 |
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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 | 59696419 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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