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 23:51:38 UTC |
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Update Date | 2022-03-07 02:55:48 UTC |
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HMDB ID | HMDB0038538 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glycinoprenol 9 |
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Description | Glycinoprenol 9 belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. Based on a literature review a small amount of articles have been published on Glycinoprenol 9. |
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Structure | CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO InChI=1S/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3/b40-25+,41-27-,42-29-,43-31-,44-33+,45-35+ |
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Synonyms | Not Available |
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Chemical Formula | C45H80O |
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Average Molecular Weight | 637.1161 |
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Monoisotopic Molecular Weight | 636.620917182 |
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IUPAC Name | (2E,6E,10Z,14Z,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22-hexaen-1-ol |
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Traditional Name | (2E,6E,10Z,14Z,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22-hexaen-1-ol |
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CAS Registry Number | 121254-96-4 |
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SMILES | CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO |
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InChI Identifier | InChI=1S/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3/b40-25+,41-27-,42-29-,43-31-,44-33+,45-35+ |
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InChI Key | FWVIPKAFIXXKIW-NSAJWJIGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 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 | Polyprenols |
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Direct Parent | Polyprenols |
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Alternative Parents | |
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Substituents | - Polyterpenoid
- Bactoprenol
- Polyprenol skeleton
- Fatty alcohol
- Fatty acyl
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | 3.6e-15 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - Glycinoprenol 9 GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-6894626000-c6bc477965757542563e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glycinoprenol 9 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glycinoprenol 9 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glycinoprenol 9 GC-MS ("Glycinoprenol 9,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-11-02 | 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 - Glycinoprenol 9 10V, Positive-QTOF | splash10-014r-0012139000-2d5fef002ee7c38e9eff | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 20V, Positive-QTOF | splash10-014l-4477972000-2f087db062781d4be15f | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 40V, Positive-QTOF | splash10-0fxx-8676891000-fbb09ccf4629257169a4 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 10V, Negative-QTOF | splash10-000i-0000009000-18ddfcc465f00c86db79 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 20V, Negative-QTOF | splash10-0a4r-0000009000-e48c5ff6c680f398eca7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 40V, Negative-QTOF | splash10-0frf-5111198000-3842c5d2ed00c2971d6d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 10V, Negative-QTOF | splash10-000i-0000009000-89aae5790bd2e80bcf12 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 20V, Negative-QTOF | splash10-000i-0000019000-0479f8f4e7718e7fe687 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 40V, Negative-QTOF | splash10-01b9-0000291000-5bc9d0cae831a5a5ee95 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 10V, Positive-QTOF | splash10-00kr-1100049000-d8a33d5a7a57cb5adf43 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 20V, Positive-QTOF | splash10-05g0-2101190000-12585492c7643f128fbf | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycinoprenol 9 40V, Positive-QTOF | splash10-0072-4859550000-85f9e3ba05e4556d8d41 | 2021-09-25 | Wishart Lab | View Spectrum |
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