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 03:52:51 UTC |
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Update Date | 2021-09-23 03:52:51 UTC |
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HMDB ID | HMDB0301945 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hastatoside |
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Description | Hastatoside is a member of the class of compounds known as iridoid o-glycosides. Iridoid o-glycosides are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Hastatoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Hastatoside can be found in common verbena, which makes hastatoside a potential biomarker for the consumption of this food product. |
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Structure | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H24O11 |
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Average Molecular Weight | 404.3659 |
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Monoisotopic Molecular Weight | 404.13186161 |
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IUPAC Name | methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate |
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Traditional Name | methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O |
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InChI Identifier | InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3 |
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InChI Key | PRZVXHGUJJPSME-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. |
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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 | Terpene glycosides |
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Direct Parent | Iridoid O-glycosides |
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Alternative Parents | |
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Substituents | - Iridoid o-glycoside
- Hexose monosaccharide
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Bicyclic monoterpenoid
- Monoterpenoid
- Monosaccharide
- Oxane
- Cyclic alcohol
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Polyol
- Acetal
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Carbonyl group
- Organic oxygen 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 | Not Available |
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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 IndicesDerivatized |
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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 - Hastatoside 10V, Positive-QTOF | splash10-06r6-0694200000-c0d672718f5cf456b1dd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 20V, Positive-QTOF | splash10-01tc-1591000000-92c72b4126edc3e4bb54 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 40V, Positive-QTOF | splash10-00lr-2941000000-33f98e212f4929b88459 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 10V, Negative-QTOF | splash10-0udl-2693600000-f997cdc451983ee53507 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 20V, Negative-QTOF | splash10-01vo-4792000000-fb25cdb901a765f79caf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 40V, Negative-QTOF | splash10-000x-9420000000-b02ca3bd1be3113221bf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 10V, Positive-QTOF | splash10-0a4i-0085900000-4f925485f0dbb88968b7 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 20V, Positive-QTOF | splash10-0a6u-0491000000-6f5d086fdddcc1cfcb8e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 40V, Positive-QTOF | splash10-00ls-9652000000-548e6afc6674c0821938 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 10V, Negative-QTOF | splash10-0udi-0182900000-a5fba5b42ced6acdda86 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 20V, Negative-QTOF | splash10-1000-3839200000-6f73bd5a14c648a99bc2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hastatoside 40V, Negative-QTOF | splash10-0a4l-9432000000-59a42b643f88545dd2ae | 2021-10-21 | Wishart Lab | View Spectrum |
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