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 18:52:44 UTC |
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Update Date | 2021-09-23 18:52:44 UTC |
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HMDB ID | HMDB0302580 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 24-Methylene-24-dihydroparkeol |
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Description | 24-methylene-24-dihydroparkeol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 24-methylene-24-dihydroparkeol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methylene-24-dihydroparkeol can be found in cucumber and muskmelon, which makes 24-methylene-24-dihydroparkeol a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25?,26?,27+,29-,30-,31+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H52O |
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Average Molecular Weight | 440.744 |
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Monoisotopic Molecular Weight | 440.401816286 |
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IUPAC Name | (2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol |
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Traditional Name | (2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C |
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InChI Identifier | InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25?,26?,27+,29-,30-,31+/m1/s1 |
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InChI Key | BEEARZYDKRRUMX-LLQJXQHLSA-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 | - Triterpenoid
- 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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Not Available | 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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