Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:20:54 UTC |
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Update Date | 2016-11-09 01:09:51 UTC |
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Accession Number | CHEM007048 |
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Identification |
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Common Name | PAPRIKA (CAPSICUM ANNUUM L.) |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - EAFUS Chemicals
- FooDB 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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(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-Hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidate; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one | Generator |
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Chemical Formula | C181H251NO12 |
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Average Molecular Mass | 2632.929 g/mol |
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Monoisotopic Mass | 2630.906 g/mol |
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CAS Registry Number | 977006-45-3 |
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IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one |
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Traditional Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one; capsaicin |
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SMILES | COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1.CC(C)=CCC\C(C)=C\C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C |
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InChI Identifier | InChI=1S/3C41H56O2.C40H56O3.C18H27NO3/c2*1-30(18-13-20-32(3)23-25-37-35(6)28-36(42)29-41(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39-34(5)22-15-27-40(39,7)8;1-31(2)16-13-23-36(7)28-38(42)26-24-34(5)21-14-19-32(3)17-11-12-18-33(4)20-15-22-35(6)25-27-40-37(8)29-39(43)30-41(40,9)10;1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9;1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3;11-14,16-26,36,39,42H,15,27-29H2,1-10H3;11-12,14-22,24-28,39,43H,13,23,29-30H2,1-10H3;11-24,34-35,41-42H,25-28H2,1-10H3;6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b2*12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+;12-11+,19-14+,20-15+,26-24+,27-25+,32-17+,33-18+,34-21+,35-22+,36-28+;12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;8-6+ |
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InChI Key | CQNWNTTUNLMXGL-DDDFTYIZSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. |
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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 | Tetraterpenoids |
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Direct Parent | Xanthophylls |
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Alternative Parents | |
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Substituents | - Xanthophyll
- Methoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Fatty amide
- N-acyl-amine
- Cyclopentanol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Acryloyl-group
- Cyclic alcohol
- Enone
- Alpha,beta-unsaturated ketone
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Ketone
- Carboxylic acid derivative
- Ether
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Not Available |
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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 | splash10-001i-0000009000-b6f5b0f5045cfdf2eb19 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000009000-b6f5b0f5045cfdf2eb19 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0000009000-b6f5b0f5045cfdf2eb19 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000009000-0a2f6afb3839397d92cb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000009000-0a2f6afb3839397d92cb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0000009000-0a2f6afb3839397d92cb | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0302729 |
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FooDB ID | FDB005961 |
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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 | 10153854 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 11980947 |
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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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