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 00:22:25 UTC |
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Update Date | 2022-03-07 02:56:02 UTC |
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HMDB ID | HMDB0039021 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol |
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Description | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol. |
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Structure | C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14- |
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Synonyms | Not Available |
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Chemical Formula | C27H38O3 |
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Average Molecular Weight | 410.5888 |
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Monoisotopic Molecular Weight | 410.282095082 |
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IUPAC Name | 6-[(1E,3Z,5E,7E,9E,11Z,13Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
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Traditional Name | 6-[(1E,3Z,5E,7E,9E,11Z,13Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
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CAS Registry Number | 68378-37-0 |
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SMILES | C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C |
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InChI Identifier | InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14- |
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InChI Key | GMQZSQMIENYQEB-AFMCRXATSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five 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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Long chain fatty alcohol
- Fatty alcohol
- Oxepane
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol | C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C | 4644.6 | Standard polar | 33892256 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol | C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C | 3314.2 | Standard non polar | 33892256 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol | C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C | 3398.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol,1TMS,isomer #1 | CC(/C=C\CO[Si](C)(C)C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C | 3491.9 | Semi standard non polar | 33892256 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol,1TMS,isomer #2 | CC(/C=C\CO)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C | 3426.5 | Semi standard non polar | 33892256 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol,2TMS,isomer #1 | CC(/C=C\CO[Si](C)(C)C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C | 3466.8 | Semi standard non polar | 33892256 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol,1TBDMS,isomer #1 | CC(/C=C\CO[Si](C)(C)C(C)(C)C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C | 3689.6 | Semi standard non polar | 33892256 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol,1TBDMS,isomer #2 | CC(/C=C\CO)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C | 3640.6 | Semi standard non polar | 33892256 | 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol,2TBDMS,isomer #1 | CC(/C=C\CO[Si](C)(C)C(C)(C)C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C | 3911.5 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0007-3009000000-a84f4168fcbddd5ded54 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol GC-MS (2 TMS) - 70eV, Positive | splash10-0553-8913580000-ef43891cb223383e6630 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 10V, Positive-QTOF | splash10-0006-0149200000-7dbe88a945b7dea68b18 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 20V, Positive-QTOF | splash10-002f-2796000000-23600fc966d81e8b4c49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 40V, Positive-QTOF | splash10-0ap1-9820000000-d6cf0cb6d8164a731422 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 10V, Negative-QTOF | splash10-0a4i-0006900000-b81c82f56ae54619b45a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 20V, Negative-QTOF | splash10-0a4l-1109400000-61db2135a3bc246331f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 40V, Negative-QTOF | splash10-0a4v-5709000000-edaf80ab5804e22f424d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 10V, Negative-QTOF | splash10-014i-0009100000-eb85b3f384ec3dce4b47 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 20V, Negative-QTOF | splash10-0aor-0209400000-11f097e9a459dbb35bfa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 40V, Negative-QTOF | splash10-0f92-0029000000-cf8e367ec1bfe1cb2957 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 10V, Positive-QTOF | splash10-0006-0109000000-0d00817cc4196a516b4f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 20V, Positive-QTOF | splash10-07i6-1559200000-94325b509d95eefdfbfc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol 40V, Positive-QTOF | splash10-0aor-3930000000-46df4d2bef241c5d4448 | 2021-09-24 | Wishart Lab | View Spectrum |
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