Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:02:05 UTC |
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Update Date | 2022-03-07 02:54:21 UTC |
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HMDB ID | HMDB0035091 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | beta-Citraurin |
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Description | beta-Citraurin, also known as β-citraurin, 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 beta-Citraurin. |
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Structure | C\C(C=O)=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/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+ |
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Synonyms | Value | Source |
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b-Citraurin | Generator | Β-citraurin | Generator | 3-Hydroxy-8'-apo-b-caroten-8'-al | HMDB | 3-Hydroxy-beta-apo-8'-carotenal | HMDB | apo-8'-Zeaxanthinal | HMDB |
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Chemical Formula | C30H40O2 |
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Average Molecular Weight | 432.6374 |
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Monoisotopic Molecular Weight | 432.302830524 |
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IUPAC Name | (2E,4E,6E,8E,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal |
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Traditional Name | (2E,4E,6E,8E,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal |
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CAS Registry Number | 650-69-1 |
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SMILES | C\C(C=O)=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/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+ |
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InChI Key | AVPAEFHIEZLSLZ-STNACPSUSA-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
- Enal
- Alpha,beta-unsaturated aldehyde
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 146 - 147 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1.1e-05 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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