| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:57:06 UTC |
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| Update Date | 2016-11-09 01:16:09 UTC |
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| Accession Number | CHEM020243 |
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| Identification |
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| Common Name | Taprostene sodium salt |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| Sodium 3-{[(2Z,3ar,4R,5R,6as)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-ylidene]methyl}benzoate | Generator |
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| Chemical Formula | C24H30NaO5 |
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| Average Molecular Mass | 421.488 g/mol |
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| Monoisotopic Mass | 421.199 g/mol |
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| CAS Registry Number | 87440-45-7 |
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| IUPAC Name | sodium 3-{[(2Z,3aR,4R,5R,6aS)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-ylidene]methyl}benzoic acid |
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| Traditional Name | sodium 3-{[(2Z,3aR,4R,5R,6aS)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydrocyclopenta[b]furan-2-ylidene]methyl}benzoic acid |
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| SMILES | [Na+].[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]2([H])O\C(C[C@]12[H])=C(\[H])C1=CC(=CC=C1)C(O)=O)[C@@]([H])(O)C1CCCCC1 |
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| InChI Identifier | InChI=1S/C24H30O5.Na/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28;/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28);/q;+1/b10-9+,18-12-;/t19-,20-,21-,22-,23+;/m1./s1 |
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| InChI Key | KPQVOJYDUCZQEQ-REHYUDDHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Benzoic acids |
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| Alternative Parents | |
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| Substituents | - Benzoic acid
- Benzoyl
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic alkali metal salt
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic salt
- Organic cation
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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 | splash10-0il9-0009200000-9613a743c4ee0cd5ca30 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0hg9-0359000000-ff1b83760aa08117acb0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbj-2943000000-223c2fc0da50b2ba7736 | 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 | 20838960 |
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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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