Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:42:50 UTC |
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Update Date | 2022-03-07 02:54:36 UTC |
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HMDB ID | HMDB0035701 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cucurbitacin I 2-glucoside |
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Description | Cucurbitacin I 2-glucoside belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a small amount of articles have been published on Cucurbitacin I 2-glucoside. |
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Structure | CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+ |
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Synonyms | Value | Source |
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Cucurbitacin I 2-O-beta-D-glucopyranoside | HMDB |
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Chemical Formula | C36H52O12 |
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Average Molecular Weight | 676.7909 |
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Monoisotopic Molecular Weight | 676.345877128 |
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IUPAC Name | 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione |
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Traditional Name | 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione |
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CAS Registry Number | 29803-94-9 |
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SMILES | CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C |
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InChI Identifier | InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+ |
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InChI Key | LIIOJBIJVPGVGO-VAWYXSNFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. |
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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 | Steroidal glycosides |
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Direct Parent | Cucurbitacin glycosides |
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Alternative Parents | |
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Substituents | - Cucurbitacin glycoside skeleton
- Cucurbitacin skeleton
- Triterpenoid
- 25-hydroxysteroid
- 22-oxosteroid
- 21-oxosteroid
- 20-hydroxysteroid
- 3-oxo-delta-1-steroid
- 3-oxosteroid
- 16-hydroxysteroid
- Hydroxysteroid
- 11-oxosteroid
- Oxosteroid
- Delta-1-steroid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Cyclohexenone
- Oxane
- Acyloin
- Monosaccharide
- Acryloyl-group
- Tertiary alcohol
- Alpha,beta-unsaturated ketone
- Alpha-hydroxy ketone
- Enone
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic ketone
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Primary alcohol
- Alcohol
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | 241 - 243 °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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - Cucurbitacin I 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fr-4600229000-56c7f28f03cd152b4d88 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitacin I 2-glucoside GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-10-18 | 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 - Cucurbitacin I 2-glucoside 10V, Positive-QTOF | splash10-0a4m-0000429000-4bc9ee8a3f84d47ffbbd | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 20V, Positive-QTOF | splash10-0002-0202922000-be48e47408ff322570b9 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 40V, Positive-QTOF | splash10-0002-1304910000-2003f070ffa471e4e801 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 10V, Negative-QTOF | splash10-0a6r-3900137000-92714340f4f5f83f7835 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 20V, Negative-QTOF | splash10-0bt9-2900231000-9966aef0abc98c5eb725 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 40V, Negative-QTOF | splash10-0bta-7407950000-c8c535db60f95aca26cc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 10V, Positive-QTOF | splash10-052f-0000029000-2e5b4b0e0207c8774e0f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 20V, Positive-QTOF | splash10-052b-9000125000-2eee4ec37f75a02ed8ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 40V, Positive-QTOF | splash10-00ke-9300210000-d001f14bea9e6feda05e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 10V, Negative-QTOF | splash10-004i-0000019000-ea158605ed8f908d7a8f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 20V, Negative-QTOF | splash10-0a71-8500198000-a7858bab32ea18bc2f24 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitacin I 2-glucoside 40V, Negative-QTOF | splash10-0k95-9000175000-012ad5caab35d0915844 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Extracellular
- Membrane
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB014421 |
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KNApSAcK ID | C00030031 |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 14287249 |
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PDB ID | Not Available |
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ChEBI ID | 176287 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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