Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:55:19 UTC |
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Update Date | 2016-11-09 01:18:49 UTC |
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Accession Number | CHEM029088 |
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Identification |
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Common Name | 2'-Apo-beta-carotenal |
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Class | Small Molecule |
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Description | 2'-Apo-beta-carotenal is found in citrus. 2'-Apo-beta-carotenal is a trace constituent of Citrus specie |
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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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2'-Apo-b-carotenal | Generator | 2'-Apo-β-carotenal | Generator | b-apo-2'-Carotinal | HMDB |
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Chemical Formula | C37H48O |
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Average Molecular Mass | 508.776 g/mol |
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Monoisotopic Mass | 508.371 g/mol |
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CAS Registry Number | 5525-46-2 |
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IUPAC Name | (2Z,4Z,6Z,8E,10E,12E,14Z,16E,18E,20Z,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal |
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Traditional Name | (2Z,4Z,6Z,8E,10E,12E,14Z,16E,18E,20Z,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal |
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SMILES | C\C(\C=C\C=C(/C)\C=C/C=C(/C)\C=C/C=O)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C |
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InChI Identifier | InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23- |
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InChI Key | BHSZYKGHISLXHM-GOALLJMFSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive 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 | Sesquaterpenoids |
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Direct Parent | Sesquaterpenoids |
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Alternative Parents | |
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Substituents | - Sesquaterpenoid
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | splash10-0006-2111900000-eab715915f5ed35a1c33 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1836980000-39987e8ef7d1e9893fab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00s2-1629100000-579e64cdbb32d8b28074 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f9i-3539400000-92a2f4d9fb4fb4749e05 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000090000-d00b2b03058b79b9e577 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1000390000-ae660671e27e88eaaaaa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-3223900000-56b45954ffa3e5478a39 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0002900000-10c83d946168b0a4802c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00b9-0002900000-e0c53ae3efc26c392411 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056s-3689600000-a39a7768f9b93e5fc6ae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0aor-0004940000-18ad03649917e641aa63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06r2-1039600000-a4354bf0f673a6519191 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0109200000-19c8d43de4da043ef1a3 | 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 | HMDB0035150 |
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FooDB ID | FDB013787 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00055181 |
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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 | 30777076 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131751675 |
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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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