| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:18:55 UTC |
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| Update Date | 2016-11-09 01:16:15 UTC |
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| Accession Number | CHEM020675 |
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| Identification |
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| Common Name | Bolandiol dipropionate |
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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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| (5S,14S)-15-Methyl-5-(propanoyloxy)tetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl propanoic acid | Generator | | Bolandiol dipropionate | MeSH | | Dainabot brand OF bolandiol diproprionate | MeSH | | Anabiol | MeSH | | Estr-4-ene-3 beta,17 beta-diol dipropionate | MeSH | | Bolandiol dipropionic acid | Generator |
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| Chemical Formula | C24H36O4 |
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| Average Molecular Mass | 388.548 g/mol |
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| Monoisotopic Mass | 388.261 g/mol |
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| CAS Registry Number | 1986-53-4 |
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| IUPAC Name | (5S,14S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl propanoate |
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| Traditional Name | (5S,14S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl propanoate |
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| SMILES | [H][C@@]1(CCC2([H])C3([H])CCC4=C[C@]([H])(CCC4([H])C3([H])CCC12C)OC(=O)CC)OC(=O)CC |
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| InChI Identifier | InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17?,18?,19?,20?,21-,24?/m0/s1 |
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| InChI Key | JFAXVZXNIGIDDA-OMBIEOGOSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
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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 | Steroid esters |
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| Direct Parent | Steroid esters |
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| Alternative Parents | |
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| Substituents | - Steroid ester
- Estrane-skeleton
- Delta-4-steroid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | splash10-05nr-3029000000-7ad6513603f45845ec2e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-7095000000-4b08cf29fa4d0da1918a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3090000000-40bf317ef9e3afdbeffc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-1009000000-bdd363e33a03017b8841 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053r-3029000000-0ba22f68262802ac41e3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-7093000000-8d4f37108d39a568d162 | 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 | 16141 |
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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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