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 23:38:52 UTC |
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Update Date | 2022-03-07 02:55:44 UTC |
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HMDB ID | HMDB0038350 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Goyaglycoside g |
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Description | Goyaglycoside g 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. Goyaglycoside g is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC6OC(CO)C(O)C(O)C6O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C InChI=1S/C43H70O14/c1-22(10-9-15-38(2,3)56-36-34(51)32(49)30(47)25(21-45)54-36)23-13-16-41(7)26-14-17-43-27(42(26,37(52-8)57-43)19-18-40(23,41)6)11-12-28(39(43,4)5)55-35-33(50)31(48)29(46)24(20-44)53-35/h9,14-15,17,22-37,44-51H,10-13,16,18-21H2,1-8H3/b15-9+ |
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Synonyms | Not Available |
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Chemical Formula | C43H70O14 |
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Average Molecular Weight | 811.0075 |
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Monoisotopic Molecular Weight | 810.476556948 |
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IUPAC Name | 2-(hydroxymethyl)-6-{[(3E)-6-(19-methoxy-5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)-2-methylhept-3-en-2-yl]oxy}oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-{[(3E)-6-(19-methoxy-5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)-2-methylhept-3-en-2-yl]oxy}oxane-3,4,5-triol |
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CAS Registry Number | 333333-14-5 |
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SMILES | COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC6OC(CO)C(O)C(O)C6O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C |
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InChI Identifier | InChI=1S/C43H70O14/c1-22(10-9-15-38(2,3)56-36-34(51)32(49)30(47)25(21-45)54-36)23-13-16-41(7)26-14-17-43-27(42(26,37(52-8)57-43)19-18-40(23,41)6)11-12-28(39(43,4)5)55-35-33(50)31(48)29(46)24(20-44)53-35/h9,14-15,17,22-37,44-51H,10-13,16,18-21H2,1-8H3/b15-9+ |
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InChI Key | NKVQKVICRWILPJ-OQLLNIDSSA-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 | Not Available |
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Substituents | Not Available |
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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 | 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 IndicesUnderivatized |
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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 - Goyaglycoside g GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Goyaglycoside g GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Goyaglycoside g GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Goyaglycoside g GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Goyaglycoside g GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Goyaglycoside g GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Goyaglycoside g GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Goyaglycoside g GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-19 | 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 - Goyaglycoside g 10V, Positive-QTOF | splash10-001j-0000209210-1333993f9dcdfe702152 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 20V, Positive-QTOF | splash10-0019-0100906000-f1910d08574a1c0d626f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 40V, Positive-QTOF | splash10-000i-1100903100-e426e8addc501c98c4e3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 10V, Negative-QTOF | splash10-054k-0200039450-082557b34a66a0b1f80e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 20V, Negative-QTOF | splash10-002b-0200329200-be8a7e9295eed6bf3108 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 40V, Negative-QTOF | splash10-005j-4300986000-7fcbafe774291807c291 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 10V, Positive-QTOF | splash10-08fr-0921053040-0d315adc2bc425139138 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 20V, Positive-QTOF | splash10-0r00-1900413010-b7e220dee640233555e4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 40V, Positive-QTOF | splash10-01ow-8805378930-62f968efb49c596e2b5c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 10V, Negative-QTOF | splash10-0a4i-0000001590-d761d531749fc9852ed3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 20V, Negative-QTOF | splash10-0a4j-3300001910-57c547c28402df3672bf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Goyaglycoside g 40V, Negative-QTOF | splash10-052s-9200085610-253538ace039b877d654 | 2021-09-24 | Wishart Lab | View Spectrum |
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