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 21:07:45 UTC |
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Update Date | 2022-03-07 02:54:45 UTC |
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HMDB ID | HMDB0036060 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hebevinoside IV |
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Description | Hebevinoside IV 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. Hebevinoside IV is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3 |
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Synonyms | Value | Source |
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3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside | HMDB |
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Chemical Formula | C36H60O7 |
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Average Molecular Weight | 604.8574 |
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Monoisotopic Molecular Weight | 604.433904274 |
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IUPAC Name | 2-{[13-hydroxy-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol |
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Traditional Name | 2-{[13-hydroxy-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol |
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CAS Registry Number | 101365-06-4 |
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SMILES | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 |
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InChI Identifier | InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3 |
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InChI Key | AKDNVAKNWZMAKY-UHFFFAOYSA-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
- Hydroxysteroid
- 16-hydroxysteroid
- Delta-5-steroid
- O-glycosyl compound
- Glycosyl compound
- Pentose monosaccharide
- Oxane
- Monosaccharide
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- 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 | 172 - 173 °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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Hebevinoside IV,1TMS,isomer #1 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4605.5 | Semi standard non polar | 33892256 | Hebevinoside IV,1TMS,isomer #2 | COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4561.5 | Semi standard non polar | 33892256 | Hebevinoside IV,1TMS,isomer #3 | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4554.0 | Semi standard non polar | 33892256 | Hebevinoside IV,1TMS,isomer #4 | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4501.0 | Semi standard non polar | 33892256 | Hebevinoside IV,2TMS,isomer #1 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4504.1 | Semi standard non polar | 33892256 | Hebevinoside IV,2TMS,isomer #2 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4487.4 | Semi standard non polar | 33892256 | Hebevinoside IV,2TMS,isomer #3 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4413.7 | Semi standard non polar | 33892256 | Hebevinoside IV,2TMS,isomer #4 | COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4490.9 | Semi standard non polar | 33892256 | Hebevinoside IV,2TMS,isomer #5 | COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4343.4 | Semi standard non polar | 33892256 | Hebevinoside IV,2TMS,isomer #6 | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4368.6 | Semi standard non polar | 33892256 | Hebevinoside IV,3TMS,isomer #1 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4443.0 | Semi standard non polar | 33892256 | Hebevinoside IV,3TMS,isomer #2 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4281.6 | Semi standard non polar | 33892256 | Hebevinoside IV,3TMS,isomer #3 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4277.9 | Semi standard non polar | 33892256 | Hebevinoside IV,3TMS,isomer #4 | COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4274.9 | Semi standard non polar | 33892256 | Hebevinoside IV,4TMS,isomer #1 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C)CC3(C)C12 | 4239.9 | Semi standard non polar | 33892256 | Hebevinoside IV,1TBDMS,isomer #1 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4829.4 | Semi standard non polar | 33892256 | Hebevinoside IV,1TBDMS,isomer #2 | COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4782.6 | Semi standard non polar | 33892256 | Hebevinoside IV,1TBDMS,isomer #3 | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4783.4 | Semi standard non polar | 33892256 | Hebevinoside IV,1TBDMS,isomer #4 | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12 | 4722.1 | Semi standard non polar | 33892256 | Hebevinoside IV,2TBDMS,isomer #1 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4942.8 | Semi standard non polar | 33892256 | Hebevinoside IV,2TBDMS,isomer #2 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4929.1 | Semi standard non polar | 33892256 | Hebevinoside IV,2TBDMS,isomer #3 | COC1C=C2C(CCC(OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12 | 4816.4 | Semi standard non polar | 33892256 | Hebevinoside IV,2TBDMS,isomer #4 | COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 | 4936.4 | Semi standard non polar | 33892256 | Hebevinoside IV,2TBDMS,isomer #5 | COC1C=C2C(CCC(OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12 | 4754.1 | Semi standard non polar | 33892256 | Hebevinoside IV,2TBDMS,isomer #6 | COC1C=C2C(CCC(OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C12 | 4782.0 | 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 - Hebevinoside IV GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-2200390000-cc4361d1c60367c3e29d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (1 TMS) - 70eV, Positive | splash10-08fr-3400149000-c139e4713d642e7a2a99 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TMS_4_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hebevinoside IV GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-10-16 | 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 - Hebevinoside IV 10V, Positive-QTOF | splash10-0a4r-0000952000-3ff75f276e2e0c8cd0d6 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Positive-QTOF | splash10-0ab9-0201900000-eadf3e90145ad9d2a9f8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Positive-QTOF | splash10-0ab9-2133900000-13dbae9e6224efc51b8b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 10V, Negative-QTOF | splash10-0udi-1100947000-6a9bf650c1da9dd349ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Negative-QTOF | splash10-0uki-1100910000-8c04a5cdb7f6bbee1f67 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Negative-QTOF | splash10-0a4i-3000900000-d265ee208c80d5dc288e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 10V, Negative-QTOF | splash10-0udi-0100119000-08fac78bf9fb36f8ae6d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Negative-QTOF | splash10-0zi0-7200912000-9bbc8e67093a249558f3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Negative-QTOF | splash10-052f-9000410000-448bdb4866cac96492e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 10V, Positive-QTOF | splash10-0a4i-0001901000-d21241a35c6209c8805f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 20V, Positive-QTOF | splash10-0a4i-5209501000-a4a6a16f3d3a162cebda | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hebevinoside IV 40V, Positive-QTOF | splash10-05mo-9301100000-29b0cba7e5cd6b69f3d1 | 2021-09-23 | Wishart Lab | View Spectrum |
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