| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:15:41 UTC |
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| Update Date | 2016-11-09 01:15:48 UTC |
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| Accession Number | CHEM018449 |
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| Identification |
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| Common Name | Hydrocortisone valerate |
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| Class | Small Molecule |
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| Description | |
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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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| Hydrocortisone 17-valerate | ChEBI | | Hydrocortisone valerate | ChEBI | | Westcort | Kegg | | Hydrocortisone 17-valeric acid | Generator | | Hydrocortisone valeric acid | Generator | | Cortisol 17-valeric acid | Generator |
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| Chemical Formula | C26H38O6 |
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| Average Molecular Mass | 446.576 g/mol |
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| Monoisotopic Mass | 446.267 g/mol |
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| CAS Registry Number | 57524-89-7 |
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| IUPAC Name | (1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl pentanoate |
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| Traditional Name | hydrocortisone 17-valerate |
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| SMILES | [H][C@@]12CC[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 |
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| InChI Key | FZCHYNWYXKICIO-FZNHGJLXSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Hydroxysteroids |
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| Direct Parent | 21-hydroxysteroids |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- 21-hydroxysteroid
- Pregnane-skeleton
- Steroid ester
- 20-oxosteroid
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- Oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Alpha-acyloxy ketone
- Alpha-hydroxy ketone
- Cyclic alcohol
- Carboxylic acid ester
- Cyclic ketone
- Secondary alcohol
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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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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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-0a4i-2943000000-d62db84ccd802dd08479 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-00dj-3940000000-3404f33294a725373b9b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-3004900000-e8cef55ef07bf98c3348 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01rb-9038500000-dbac7d5c7f0bd27fd09e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-4291000000-b9ad924da9f187675175 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1105900000-ff639f7902492bf60a32 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w5d-2109300000-4869c045dcfbbdfb654d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zgl-9108000000-57f1aee7feda0e8b979c | 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 | DBSALT000782 |
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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 | 50865 |
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| PubChem Compound ID | 5282494 |
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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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