| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:23:42 UTC |
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| Update Date | 2016-11-09 01:15:36 UTC |
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| Accession Number | CHEM017489 |
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| Identification |
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| Common Name | Pregnenolone carbonitrile |
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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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| 3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile | ChEBI | | PCN | ChEBI | | Pregnenolone carbonitrile | ChEBI | | Pregnenolone-16alpha-carbonitrile | ChEBI | | 3b-Hydroxy-20-oxo-5-pregnene-16a-carbonitrile | Generator | | 3Β-hydroxy-20-oxo-5-pregnene-16α-carbonitrile | Generator | | Pregnenolone-16a-carbonitrile | Generator | | Pregnenolone-16α-carbonitrile | Generator | | Pregnenolone 16a-carbonitrile | Generator | | Pregnenolone 16α-carbonitrile | Generator | | Carbonitrile, pregnenolone | MeSH | | Pregnenolone carbonitrile, (3 beta)-isomer | MeSH | | 16 alpha-Carbonitrile, pregnenolone | MeSH | | Pregnenolone carbonitrile, (3 beta,16 beta)-isomer | MeSH | | Pregnenolone 16 alpha carbonitrile | MeSH | | Pregnenolone 16 alpha-carbonitrile | MeSH |
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| Chemical Formula | C22H31NO2 |
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| Average Molecular Mass | 341.495 g/mol |
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| Monoisotopic Mass | 341.235 g/mol |
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| CAS Registry Number | 1434-54-4 |
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| IUPAC Name | (1S,2R,5S,10S,11S,13R,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-13-carbonitrile |
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| Traditional Name | pregnenolone carbonitrile |
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| SMILES | [H][C@]1(C[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C(C)=O)C#N |
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| InChI Identifier | InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1 |
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| InChI Key | VSBHRRMYCDQLJF-ZDNYCOCVSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
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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 | Pregnane steroids |
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| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- 20-oxosteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- 3-beta-hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- Oxosteroid
- Delta-5-steroid
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Nitrile
- Carbonitrile
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Organic oxygen 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-0009000000-a64816d93757c2a5ce6a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0adl-1149000000-03da9e6ef1939805b96a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01tc-5493000000-d371564281e4b24ea18f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-b0970329e1e8ff1408c2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0019000000-1e3d552bc9196cdf0824 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dm-9057000000-831c12b2ab027891a119 | 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 | Pregnenolone 16α-carbonitrile |
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| Chemspider ID | Not Available |
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| ChEBI ID | 35591 |
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| PubChem Compound ID | 15032 |
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| Kegg Compound ID | C15637 |
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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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