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 20:37:25 UTC |
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Update Date | 2021-09-23 20:37:25 UTC |
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HMDB ID | HMDB0302779 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol |
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Description | (24r)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (24r)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol can be found in french plantain, which makes (24r)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol a potential biomarker for the consumption of this food product. |
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Structure | [H][C@@]12CCC3=C(CC[C@]4(C)C(CC[C@@]34C)[C@H](C)CC[C@H](C)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h20-24,27,31H,1,9-18H2,2-8H3/t20-,21+,22-,23?,24-,27-,28-,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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(24R)-4a,14a,24-Trimethyl-5a-cholesta-8,25(27)-dien-3b-ol | Generator | (24R)-4Α,14α,24-trimethyl-5α-cholesta-8,25(27)-dien-3β-ol | Generator |
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Chemical Formula | C30H50O |
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Average Molecular Weight | 426.7174 |
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Monoisotopic Molecular Weight | 426.386166222 |
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IUPAC Name | (2S,5S,6S,7S,11R,15R)-14-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol |
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Traditional Name | (2S,5S,6S,7S,11R,15R)-14-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CCC3=C(CC[C@]4(C)C(CC[C@@]34C)[C@H](C)CC[C@H](C)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C |
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InChI Identifier | InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h20-24,27,31H,1,9-18H2,2-8H3/t20-,21+,22-,23?,24-,27-,28-,29+,30-/m0/s1 |
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InChI Key | ZNGUCFLTOCTQKJ-AOHCPOOUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 14-alpha-methylsteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 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 - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 10V, Positive-QTOF | splash10-056r-1003900000-aa9d675cf9a8c35b1ba9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 20V, Positive-QTOF | splash10-003r-5039300000-381b34010a40504f6b68 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 40V, Positive-QTOF | splash10-00lr-7179100000-89acecd69930d20853f5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 10V, Negative-QTOF | splash10-004i-0000900000-c6fdf7227cb728758ded | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 20V, Negative-QTOF | splash10-004i-0000900000-3acd9b1bfd969d149155 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 40V, Negative-QTOF | splash10-0a4i-3009600000-949386f50e99e695a297 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 10V, Positive-QTOF | splash10-00m0-9125200000-af258d81264af5e61ba2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 20V, Positive-QTOF | splash10-06si-9151000000-016f6be5165ef28d2995 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 40V, Positive-QTOF | splash10-01q9-9500000000-1bf964e5da8355f6a464 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 10V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 20V, Negative-QTOF | splash10-004i-0000900000-9c3df4ecd5d575da0b25 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol 40V, Negative-QTOF | splash10-00b9-0004900000-6ed25dbb89479b01a436 | 2021-10-21 | Wishart Lab | View Spectrum |
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