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 16:08:22 UTC |
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Update Date | 2021-09-23 16:08:22 UTC |
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HMDB ID | HMDB0302227 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-Stigmastene-3beta,7alpha-diol |
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Description | 5-stigmastene-3beta,7alpha-diol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 5-stigmastene-3beta,7alpha-diol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5-stigmastene-3beta,7alpha-diol can be found in pineapple, which makes 5-stigmastene-3beta,7alpha-diol a potential biomarker for the consumption of this food product. |
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Structure | CC[C@H](CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1 |
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Synonyms | Value | Source |
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5-Stigmastene-3b,7a-diol | Generator | 5-Stigmastene-3β,7α-diol | Generator |
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Chemical Formula | C29H50O2 |
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Average Molecular Weight | 430.7061 |
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Monoisotopic Molecular Weight | 430.381080844 |
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IUPAC Name | (2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol |
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Traditional Name | (2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C |
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InChI Identifier | InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1 |
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InChI Key | SXJVFYZNUGGHRG-DABQDANMSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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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 | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - C24-propyl-sterol-skeleton
- Stigmastane-skeleton
- Triterpenoid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- 7-hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- 3-beta-hydroxysteroid
- Delta-5-steroid
- Cyclic alcohol
- Secondary alcohol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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 - 5-Stigmastene-3beta,7alpha-diol 10V, Positive-QTOF | splash10-03e9-0004900000-ec6c1f33eee637cd1d63 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Positive-QTOF | splash10-03dj-5239500000-a3fa74f1ec123716d7aa | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Positive-QTOF | splash10-0002-9224100000-5e37cb27c5315de8e5eb | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 10V, Negative-QTOF | splash10-004i-0000900000-1e677374daeac477216e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Negative-QTOF | splash10-01t9-0001900000-e289db1325208d9314da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Negative-QTOF | splash10-01ot-5019600000-4c9faf02ad9f333dab6f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 10V, Positive-QTOF | splash10-001i-3102900000-bff2cab376ddcf344821 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Positive-QTOF | splash10-004l-9116300000-e58251d574117cbc8cfc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Positive-QTOF | splash10-0a4i-9320000000-77db897b274ed99d63f1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 10V, Negative-QTOF | splash10-004i-0000900000-d3ddef81c134412455e1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 20V, Negative-QTOF | splash10-004i-0000900000-4595a9c13c1a7d4c015c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Stigmastene-3beta,7alpha-diol 40V, Negative-QTOF | splash10-03fr-0002900000-429f896c1559551d6bbb | 2021-10-21 | Wishart Lab | View Spectrum |
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