| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:36:37 UTC |
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| Update Date | 2016-11-09 01:23:23 UTC |
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| Accession Number | CHEM045709 |
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| Identification |
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| Common Name | Dehydroisoandrosteon -3-glucuronid |
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| Class | Small Molecule |
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| Description | |
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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 | | Value | Source |
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| 6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate | Generator |
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| Chemical Formula | C25H36O8 |
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| Average Molecular Mass | 464.555 g/mol |
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| Monoisotopic Mass | 464.241 g/mol |
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| CAS Registry Number | 5716-14-3 |
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| IUPAC Name | 6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | 6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| SMILES | CC12CCC3C(CC=C4CC(CCC34C)OC3OC(C(O)C(O)C3O)C(O)=O)C1CCC2=O |
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| InChI Identifier | InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31) |
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| InChI Key | GLONBVCUAVPJFV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. |
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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 | Steroidal glycosides |
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| Direct Parent | Steroid glucuronide conjugates |
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| Alternative Parents | |
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| Substituents | - Steroid-glucuronide-skeleton
- Androstane-skeleton
- 17-oxosteroid
- Oxosteroid
- Delta-5-steroid
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Pyran
- Hydroxy acid
- Monosaccharide
- Oxane
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Oxacycle
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-00rj-0190600000-fbce2cda13e74553b8e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-0290000000-67fdb7671ecacc2cec6b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02g9-0490000000-9461468ba3416d5d13f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03y0-1160900000-52291d21e8b056260684 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1290200000-4e1593843b0fb34f217e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-3090000000-edec4a707d79ceedcfda | 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 | 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 | Not Available |
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| PubChem Compound ID | 5109183 |
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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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