| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 00:47:34 UTC |
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| Update Date | 2016-11-09 01:18:47 UTC |
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| Accession Number | CHEM028915 |
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| Identification |
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| Common Name | Edulan I |
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| Class | Small Molecule |
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| Description | Edulan II is found in fruits. Key flavour constituent in purple passion fruit (Passiflora edulis |
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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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| trans-Edulan | HMDB |
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| Chemical Formula | C13H20O |
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| Average Molecular Mass | 192.297 g/mol |
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| Monoisotopic Mass | 192.151 g/mol |
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| CAS Registry Number | 41678-29-9 |
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| IUPAC Name | 2,5,5,8a-tetramethyl-3,5,6,8a-tetrahydro-2H-1-benzopyran |
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| Traditional Name | 2,5,5,8a-tetramethyl-3,6-dihydro-2H-1-benzopyran |
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| SMILES | CC1CC=C2C(C)(C)CC=CC2(C)O1 |
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| InChI Identifier | InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3 |
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| InChI Key | HUXGOQHTDHIKSS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | Not Available |
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| Direct Parent | Benzopyrans |
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| Alternative Parents | |
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| Substituents | - Benzopyran
- Pyran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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 | splash10-02l0-1900000000-30be7be6ff36791ff5ba | 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 | splash10-0006-0900000000-eaefc3e262efdbf77cd6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-4900000000-d72ef614ebb6e9c052af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0frx-9300000000-c230697bbc05cb3bdd4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-c11c90ebaea589e48847 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1900000000-16642198f8e18f97e8a0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0570-3900000000-465344f44dedd1d523c8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-bf658fdf6dfce9f074e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-4900000000-6f68b61fd8c22f5e5615 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fu-9700000000-3d686903d169a681ec9d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-14436e4d9ff8d032db54 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-af4f1939137126c6d66d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-0900000000-6f978c2c05d769de471a | 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 | HMDB0034959 |
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| FooDB ID | FDB013553 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00035586 |
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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 | 454506 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 521066 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | YMDB15992 |
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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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