Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 19:07:45 UTC |
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Update Date | 2021-09-23 19:07:46 UTC |
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HMDB ID | HMDB0302612 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | delta-5,7,22-Cholestatrienol |
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Description | delta-5,7,22-Cholestatrienol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. delta-5,7,22-Cholestatrienol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | C(C)(C)C\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,18-19,21,23-25,28H,7,11-17H2,1-5H3/b8-6+/t19-,21+,23?,24?,25?,26+,27-/m1/s1 |
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Synonyms | Value | Source |
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Δ-5,7,22-cholestatrienol | Generator |
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Chemical Formula | C27H42O |
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Average Molecular Weight | 382.6218 |
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Monoisotopic Molecular Weight | 382.323565966 |
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IUPAC Name | (2R,5S,15R)-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol |
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Traditional Name | (2R,5S,15R)-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol |
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CAS Registry Number | Not Available |
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SMILES | C(C)(C)C\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C |
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InChI Identifier | InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,18-19,21,23-25,28H,7,11-17H2,1-5H3/b8-6+/t19-,21+,23?,24?,25?,26+,27-/m1/s1 |
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InChI Key | RQOCXCFLRBRBCS-YWGHNDMRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol-skeleton
- 3-hydroxy-delta-5-steroid
- 3-hydroxy-delta-7-steroid
- 3-beta-hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Delta-7-steroid
- Cyclic alcohol
- Secondary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | Not Available |
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Role | Not Available |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 10V, Positive-QTOF | splash10-0159-0009000000-f500635ea5a74bb1a269 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 20V, Positive-QTOF | splash10-0159-5159000000-def165487c7838e5860f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 40V, Positive-QTOF | splash10-0aor-7459000000-afb82e8b3fe9c46f8a71 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 10V, Negative-QTOF | splash10-001i-0009000000-5b959ad4b76e950f711d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 20V, Negative-QTOF | splash10-001i-0009000000-85d5249ad376ba9b861a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 40V, Negative-QTOF | splash10-014j-1019000000-4a63ceece337f5795765 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 10V, Negative-QTOF | splash10-001i-0009000000-334e990fc728bf944c79 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 20V, Negative-QTOF | splash10-001i-0009000000-16f8886db2e8bbeca3e5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 40V, Negative-QTOF | splash10-004i-0009000000-1ee4d1061e342cb838f3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 10V, Positive-QTOF | splash10-001i-0019000000-9727468594234387d2d8 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 20V, Positive-QTOF | splash10-0f89-3059000000-4deab3d74f37886cfaeb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta-5,7,22-Cholestatrienol 40V, Positive-QTOF | splash10-0a4i-5952000000-69c282029088be018de5 | 2021-10-21 | Wishart Lab | View Spectrum |
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