| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:28:52 UTC |
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| Update Date | 2016-11-09 01:18:58 UTC |
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| Accession Number | CHEM029874 |
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| Identification |
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| Common Name | Mangiferoleanone |
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| Class | Small Molecule |
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| Description | Mangiferoleanone is found in fruits. Mangiferoleanone is a constituent of the root bark of Mangifera indica (mango) |
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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 | Not Available |
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| Chemical Formula | C30H48O |
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| Average Molecular Mass | 424.702 g/mol |
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| Monoisotopic Mass | 424.371 g/mol |
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| CAS Registry Number | 18674-26-5 |
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| IUPAC Name | 2,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicen-13-one |
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| Traditional Name | 2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,7,8,8a,10,11,12,12b,14-dodecahydro-1H-picen-13-one |
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| SMILES | CC1(C)CCC2(C)CCC3(C)C(CC(=O)C4C5(C)CCCC(C)(C)C5CCC34C)=C2C1 |
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| InChI Identifier | InChI=1S/C30H48O/c1-25(2)14-15-27(5)16-17-29(7)20(21(27)19-25)18-22(31)24-28(6)12-9-11-26(3,4)23(28)10-13-30(24,29)8/h23-24H,9-19H2,1-8H3 |
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| InChI Key | MQILTVJSXIHHGW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Ketone
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pbj-0948500000-be6fe69768aa60b1844d | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0002900000-f6f0a5b987a356d1c155 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-1958600000-f8358b58c1bc1ce1fa24 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052e-2829100000-42742c2a1f0573ba8c4a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-0dfb20539e9ccb34b85d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0000900000-f19ef07e2bc3e5a98a0e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-2149700000-7a823c320f74f448f52e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-ae374dd49287e6271d4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0000900000-ae374dd49287e6271d4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0000900000-ae374dd49287e6271d4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0003900000-21ef1cd92db688b96bd2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1105900000-95db7917ce2d193641d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g3-8955500000-8fbdde14601d0e154751 | 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 | HMDB0036016 |
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| FooDB ID | FDB014833 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00057177 |
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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 | 35014066 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 131751900 |
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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 | |
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