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 19:21:41 UTC |
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Update Date | 2022-03-07 02:54:07 UTC |
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HMDB ID | HMDB0034510 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Erythrodiol 3-decanoate |
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Description | Erythrodiol 3-decanoate 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 Erythrodiol 3-decanoate. |
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Structure | CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C InChI=1S/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3 |
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Synonyms | Value | Source |
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Erythrodiol 3-decanoic acid | Generator | 8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl decanoic acid | HMDB |
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Chemical Formula | C40H68O3 |
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Average Molecular Weight | 596.9661 |
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Monoisotopic Molecular Weight | 596.516846042 |
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IUPAC Name | 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl decanoate |
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Traditional Name | 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl decanoate |
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CAS Registry Number | 36286-67-6 |
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SMILES | CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C |
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InChI Identifier | InChI=1S/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3 |
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InChI Key | GFJZQJRUULUPGX-UHFFFAOYSA-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
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 152 °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 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 - Erythrodiol 3-decanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-069r-2203190000-ab08efba94b6fbf1e659 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythrodiol 3-decanoate GC-MS (1 TMS) - 70eV, Positive | splash10-0udi-4300419000-e0cfb042c6a3859dcf1c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythrodiol 3-decanoate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythrodiol 3-decanoate GC-MS ("Erythrodiol 3-decanoate,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-20 | 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 - Erythrodiol 3-decanoate 10V, Positive-QTOF | splash10-056s-0300490000-873889a08f8c9a9ffb45 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Positive-QTOF | splash10-056r-2500920000-e5baba1c6d4231f355db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Positive-QTOF | splash10-069v-9105420000-10fc9a683fbdf3770bab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 10V, Negative-QTOF | splash10-0002-0100490000-fbda5239e85422eafacf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Negative-QTOF | splash10-0fdp-0400950000-eca1f739ca059b178eb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Negative-QTOF | splash10-01r6-1200900000-e15e398b976f244fc68a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 10V, Positive-QTOF | splash10-002b-0000590000-80a773f30c0748f1431c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Positive-QTOF | splash10-0a4i-9232330000-b0662703acef6a2c9f05 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Positive-QTOF | splash10-05ox-9510710000-cd009742121447fe5aed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 10V, Negative-QTOF | splash10-0002-0000090000-bd4d0b9c7b86eac9ff50 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 20V, Negative-QTOF | splash10-0002-0300290000-012de78e91bfa167241c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythrodiol 3-decanoate 40V, Negative-QTOF | splash10-06w9-6600940000-305962bcf7d25cf0d2c5 | 2021-09-24 | Wishart Lab | View Spectrum |
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