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 19:16:27 UTC |
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Update Date | 2021-09-23 19:16:27 UTC |
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HMDB ID | HMDB0302631 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Calotropenol acetate |
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Description | Calotropenol acetate is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Calotropenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Calotropenol acetate can be found in fig, which makes calotropenol acetate a potential biomarker for the consumption of this food product. |
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Structure | CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1=C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3 |
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Synonyms | Value | Source |
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4,4,6a,6b,8a,11,14b-Heptamethyl-12-methylidene-docosahydropicen-3-yl acetic acid | Generator | Calotropenol acetic acid | Generator |
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Chemical Formula | C32H52O2 |
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Average Molecular Weight | 468.7541 |
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Monoisotopic Molecular Weight | 468.396730908 |
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IUPAC Name | 4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate |
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Traditional Name | 4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-hexadecahydropicen-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1=C |
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InChI Identifier | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3 |
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InChI Key | OEKBQFGXHADTCO-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
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 - Calotropenol acetate 10V, Positive-QTOF | splash10-016r-0000900000-10a48be2d67c59d71bee | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Positive-QTOF | splash10-0ar0-2233900000-c6c14e0f16c122a8cd95 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Positive-QTOF | splash10-0fur-2329300000-b3bfa780870889e2a2c1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 10V, Negative-QTOF | splash10-016r-0000900000-4da20c266f63a860c637 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Negative-QTOF | splash10-00or-2000900000-d5fa8dbfaca65a279f25 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Negative-QTOF | splash10-0a4i-5001900000-256e9644c8f62cb558bd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 10V, Positive-QTOF | splash10-0aor-0011900000-cf314ee9b35c3a1db0da | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Positive-QTOF | splash10-0pvi-0390300000-02b145658b56b0508d90 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Positive-QTOF | splash10-0abi-0950000000-8e7a8fa29cf1738ecf92 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 10V, Negative-QTOF | splash10-0aor-9000800000-3a0a03305d8a497fa6a5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Negative-QTOF | splash10-0a4i-9000200000-0ff751c763f70560bd1f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Negative-QTOF | splash10-014i-5000900000-2b34559830f764f88a14 | 2021-10-21 | Wishart Lab | View Spectrum |
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