Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:11:25 UTC |
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Update Date | 2022-03-07 02:56:18 UTC |
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HMDB ID | HMDB0039660 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gossyvertin |
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Description | Gossyvertin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Gossyvertin. |
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Structure | COC1=C(O)C2=C(C=C1C)C(=CC(O)=C2C=O)C(C)C InChI=1S/C16H18O4/c1-8(2)10-6-13(18)12(7-17)14-11(10)5-9(3)16(20-4)15(14)19/h5-8,18-19H,1-4H3 |
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Synonyms | Value | Source |
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2,8-Dihydroxy-4-isopropyl-7-methoxy-6-methyl-1-naphthalenecarboxaldehyde | HMDB |
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Chemical Formula | C16H18O4 |
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Average Molecular Weight | 274.3117 |
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Monoisotopic Molecular Weight | 274.120509064 |
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IUPAC Name | 2,8-dihydroxy-7-methoxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde |
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Traditional Name | 2,8-dihydroxy-4-isopropyl-7-methoxy-6-methylnaphthalene-1-carbaldehyde |
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CAS Registry Number | 60089-74-9 |
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SMILES | COC1=C(O)C2=C(C=C1C)C(=CC(O)=C2C=O)C(C)C |
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InChI Identifier | InChI=1S/C16H18O4/c1-8(2)10-6-13(18)12(7-17)14-11(10)5-9(3)16(20-4)15(14)19/h5-8,18-19H,1-4H3 |
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InChI Key | WDKQNEBNLKMOLB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cadinane sesquiterpenoid
- 2-naphthol
- 1-naphthol
- Naphthalene
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Aryl-aldehyde
- Benzenoid
- Vinylogous acid
- Ether
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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 | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 147 - 149 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Gossyvertin,1TMS,isomer #1 | COC1=C(C)C=C2C(C(C)C)=CC(O)=C(C=O)C2=C1O[Si](C)(C)C | 2275.8 | Semi standard non polar | 33892256 | Gossyvertin,1TMS,isomer #2 | COC1=C(C)C=C2C(C(C)C)=CC(O[Si](C)(C)C)=C(C=O)C2=C1O | 2389.9 | Semi standard non polar | 33892256 | Gossyvertin,2TMS,isomer #1 | COC1=C(C)C=C2C(C(C)C)=CC(O[Si](C)(C)C)=C(C=O)C2=C1O[Si](C)(C)C | 2367.1 | Semi standard non polar | 33892256 | Gossyvertin,1TBDMS,isomer #1 | COC1=C(C)C=C2C(C(C)C)=CC(O)=C(C=O)C2=C1O[Si](C)(C)C(C)(C)C | 2513.9 | Semi standard non polar | 33892256 | Gossyvertin,1TBDMS,isomer #2 | COC1=C(C)C=C2C(C(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1O | 2619.7 | Semi standard non polar | 33892256 | Gossyvertin,2TBDMS,isomer #1 | COC1=C(C)C=C2C(C(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1O[Si](C)(C)C(C)(C)C | 2808.7 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Gossyvertin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a5d-0090000000-b8ff398df82dbb4729d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gossyvertin GC-MS (2 TMS) - 70eV, Positive | splash10-0uk9-5309600000-ea09423e2101639012f4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gossyvertin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 10V, Positive-QTOF | splash10-004i-0090000000-9265bfd02f8624633c0f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 20V, Positive-QTOF | splash10-004i-0090000000-66a52143781295b62b52 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 40V, Positive-QTOF | splash10-0bvm-2790000000-4728ebd5ba17e0d1d1e5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 10V, Negative-QTOF | splash10-00di-0090000000-a903075c308ae400b041 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 20V, Negative-QTOF | splash10-00di-0090000000-72e3bed7718aa3249f83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 40V, Negative-QTOF | splash10-002f-0290000000-b80cee6533f064bbf162 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 10V, Negative-QTOF | splash10-00di-0090000000-b03c805fc5d67115d290 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 20V, Negative-QTOF | splash10-00di-0090000000-ce5bd3a29fef06d78987 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 40V, Negative-QTOF | splash10-0wos-0390000000-3ee98f14ef9853f15e9a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 10V, Positive-QTOF | splash10-004i-0090000000-88f9ab4b7858e89b39d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 20V, Positive-QTOF | splash10-004i-0090000000-1e3aaaaac9b9e206ba3a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gossyvertin 40V, Positive-QTOF | splash10-100c-4590000000-f7a931d0db65cfe4a408 | 2021-09-24 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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