Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:22:02 UTC |
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Update Date | 2022-03-07 02:56:02 UTC |
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HMDB ID | HMDB0039015 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tangeraxanthin |
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Description | Tangeraxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Tangeraxanthin. |
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Structure | CC(=O)\C=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 InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+ |
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Synonyms | Value | Source |
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3-Hydroxy-4,5'-retro-5'-apo-b-caroten-5'-one | HMDB |
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Chemical Formula | C34H44O2 |
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Average Molecular Weight | 484.712 |
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Monoisotopic Molecular Weight | 484.334130652 |
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IUPAC Name | (3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one |
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Traditional Name | (3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)\C=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 |
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InChI Identifier | InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+ |
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InChI Key | KQBKJSVYIBRYNQ-KKMFPEKASA-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
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Tangeraxanthin,1TMS,isomer #1 | CC(=O)/C=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[Si](C)(C)C)CC1(C)C | 4340.8 | Semi standard non polar | 33892256 | Tangeraxanthin,1TMS,isomer #2 | C=C(/C=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)O[Si](C)(C)C | 4400.2 | Semi standard non polar | 33892256 | Tangeraxanthin,2TMS,isomer #1 | C=C(/C=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[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C | 4354.5 | Semi standard non polar | 33892256 | Tangeraxanthin,2TMS,isomer #1 | C=C(/C=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[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C | 4133.1 | Standard non polar | 33892256 | Tangeraxanthin,1TBDMS,isomer #1 | CC(=O)/C=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[Si](C)(C)C(C)(C)C)CC1(C)C | 4533.1 | Semi standard non polar | 33892256 | Tangeraxanthin,1TBDMS,isomer #2 | C=C(/C=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)O[Si](C)(C)C(C)(C)C | 4565.7 | Semi standard non polar | 33892256 | Tangeraxanthin,2TBDMS,isomer #1 | C=C(/C=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[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C | 4747.9 | Semi standard non polar | 33892256 | Tangeraxanthin,2TBDMS,isomer #1 | C=C(/C=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[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C | 4550.7 | Standard non polar | 33892256 |
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