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 00:27:00 UTC |
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Update Date | 2022-03-07 02:56:04 UTC |
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HMDB ID | HMDB0039091 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Capsorubinidione |
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Description | Capsorubinidione 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 Capsorubinidione. |
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Structure | 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\C(=O)C1(C)CC(=O)CC1(C)C InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20- |
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Synonyms | Value | Source |
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Capsorubone | HMDB | K,K-Carotene-3,3',6,6'-tetrone | HMDB |
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Chemical Formula | C40H52O4 |
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Average Molecular Weight | 596.8385 |
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Monoisotopic Molecular Weight | 596.386560152 |
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IUPAC Name | (2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione |
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Traditional Name | (2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione |
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CAS Registry Number | 25494-49-9 |
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SMILES | 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\C(=O)C1(C)CC(=O)CC1(C)C |
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InChI Identifier | InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20- |
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InChI Key | YOYRSOYUXNJBMN-SBFVYLSTSA-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
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 217 °C | 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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Capsorubinidione,1TMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C | 4856.8 | Semi standard non polar | 33892256 | Capsorubinidione,1TMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C | 4274.3 | Standard non polar | 33892256 | Capsorubinidione,1TMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C | 4881.5 | Semi standard non polar | 33892256 | Capsorubinidione,1TMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C | 4346.5 | Standard non polar | 33892256 | Capsorubinidione,1TMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 4856.8 | Semi standard non polar | 33892256 | Capsorubinidione,1TMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 4274.3 | Standard non polar | 33892256 | Capsorubinidione,1TMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 4881.5 | Semi standard non polar | 33892256 | Capsorubinidione,1TMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 4346.5 | Standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C | 4743.3 | Semi standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C | 4204.8 | Standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C | 4771.8 | Semi standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C | 4270.9 | Standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C | 4771.8 | Semi standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C | 4270.9 | Standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C | 4799.8 | Semi standard non polar | 33892256 | Capsorubinidione,2TMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C)CC1(C)C | 4353.5 | Standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 5076.4 | Semi standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 4465.8 | Standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C | 5098.4 | Semi standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4538.9 | Standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 5076.4 | Semi standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 4465.8 | Standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 5098.4 | Semi standard non polar | 33892256 | Capsorubinidione,1TBDMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(=O)CC1(C)C | 4538.9 | Standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 5224.6 | Semi standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #1 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 4536.5 | Standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 5249.9 | Semi standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #2 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 4603.3 | Standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C | 5249.9 | Semi standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #3 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4603.3 | Standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C | 5275.8 | Semi standard non polar | 33892256 | Capsorubinidione,2TBDMS,isomer #4 | CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C(=O)C1(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C | 4685.9 | Standard non polar | 33892256 |
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