| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 04:40:43 UTC |
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| Update Date | 2016-11-09 01:21:04 UTC |
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| Accession Number | CHEM034117 |
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| Identification |
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| Common Name | Laurolitsine |
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| Class | Small Molecule |
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| Description | Alkaloid from Sassafras and the leaves of Peumus boldus (boldo). Flavouring ingredient |
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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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| 1,10-Dimethoxy-6a-alpha-noraporphine-2,9-diol | HMDB | | 2,9-Dihydroxy-1,10-dimethoxynoraporphine | HMDB | | Dimethoxy-1,10 dihydroxy-2,9 nor-aporphine | HMDB | | Laurolistine | HMDB | | Norboldine | HMDB |
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| Chemical Formula | C18H19NO4 |
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| Average Molecular Mass | 313.348 g/mol |
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| Monoisotopic Mass | 313.131 g/mol |
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| CAS Registry Number | 5890-18-6 |
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| IUPAC Name | 4,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol |
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| Traditional Name | 4,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol |
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| SMILES | COC1=C(O)C=C2CC3NCCC4=CC(O)=C(OC)C(C2=C1)=C34 |
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| InChI Identifier | InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3 |
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| InChI Key | KYVJVURXKAZJRK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Aporphines |
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| Sub Class | Not Available |
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| Direct Parent | Aporphines |
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| Alternative Parents | Not Available |
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| Substituents | Not Available |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00l2-0090000000-e696484cc73c01660196 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-01ox-2017900000-7c77965a1ca1bd0381c3 | 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 | splash10-03di-0019000000-d651cc4e4cb5afa0d8fe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0096000000-feec91fd2946722b0e8b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00g4-0290000000-8bf70db071205af68fb2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-df332e9a25f01395050d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0069000000-cf2fb1b164ef6cd4df06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gba-0090000000-a40c8736b6b1df93772f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-7a1d998903fa1bad0b1e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0029000000-0ecb1d8faf62679fd231 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-0191000000-e53640d951b4a6c17995 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-5cd9c8e6e0b2900b51af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0029000000-edd2faa7fc1a5379984e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-0094000000-f10756d1af590b075205 | 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 | HMDB0040974 |
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| FooDB ID | FDB020829 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00027433 |
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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 | 545902 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 628557 |
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| Kegg Compound ID | C16984 |
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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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