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 22:49:38 UTC |
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Update Date | 2022-03-07 02:55:24 UTC |
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HMDB ID | HMDB0037576 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Melitin |
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Description | Melitin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Melitin has been detected, but not quantified in, herbs and spices and pulses. This could make melitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Melitin. |
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Structure | CC1OC(OC2C(O)C(C)OC(OC3=CC(O)=C4C(=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3 |
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Synonyms | Value | Source |
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Brucella melitensis m antigen | HMDB, MeSH | Kaempferol 3-galactosyl-(1->6)-glucoside-7-rhamnosyl-(1->3)-rhamnoside | HMDB | m Antigen (brucella melitensis) | HMDB | m Antigen, brucella melitensis | HMDB, MeSH | Melitine | HMDB | Melitin | MeSH |
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Chemical Formula | C39H50O24 |
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Average Molecular Weight | 902.7999 |
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Monoisotopic Molecular Weight | 902.269202528 |
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IUPAC Name | 7-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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Traditional Name | 7-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one |
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CAS Registry Number | 81944-31-2 |
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SMILES | CC1OC(OC2C(O)C(C)OC(OC3=CC(O)=C4C(=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3 |
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InChI Key | OVHQWOXKMOVDJP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Chromone
- Disaccharide
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Phenol
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Primary alcohol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 IndicesNot Available |
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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 - Melitin 10V, Positive-QTOF | splash10-01p9-0120392641-781eee7ec7a43cadff33 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 20V, Positive-QTOF | splash10-0019-0480982410-ff602dccd99ba6955500 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 40V, Positive-QTOF | splash10-0019-1671941110-37d9e3b41154dc7442ae | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 10V, Negative-QTOF | splash10-0pe9-4921184766-0a5adaa2fd121fa3f777 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 20V, Negative-QTOF | splash10-06w9-3901274350-987bb0c4a83319782a6a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 40V, Negative-QTOF | splash10-057i-5893625000-8b45a435ecaac2e4ccf2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 10V, Positive-QTOF | splash10-004i-0000090002-f0e35baa5fd7d03ad767 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 20V, Positive-QTOF | splash10-0ui0-0000090009-cedb93e4f07683cc99a7 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 40V, Positive-QTOF | splash10-004i-0000090000-bba22120f659fccefb87 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 10V, Negative-QTOF | splash10-0udi-0000000009-5db5eab5f4cb45c87eb6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 20V, Negative-QTOF | splash10-0ufr-0000050009-df4595e0b62e0510d786 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melitin 40V, Negative-QTOF | splash10-004i-0000090000-d098a56a60936254e7e8 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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