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 18:56:32 UTC |
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Update Date | 2022-03-07 02:54:00 UTC |
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HMDB ID | HMDB0034147 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Monardaein |
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Description | Monardaein belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Monardaein has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make monardaein a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Monardaein. |
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Structure | OC1C(COC(=O)\C=C/C2=CC=C(O)C=C2)OC(OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(OC(=O)CC(O)=O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1 |
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Synonyms | |
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Chemical Formula | C42H41O23 |
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Average Molecular Weight | 913.7611 |
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Monoisotopic Molecular Weight | 913.203862618 |
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IUPAC Name | 5-({5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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Traditional Name | 5-({5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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CAS Registry Number | 73545-87-6 |
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SMILES | OC1C(COC(=O)\C=C/C2=CC=C(O)C=C2)OC(OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(OC(=O)CC(O)=O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O |
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InChI Identifier | InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1 |
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InChI Key | HOQNHEQPPFYHLF-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
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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 3-O-p-coumaroyl glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid 3-o-6-p-coumaroyl-glycoside
- Anthocyanidin-3-o-glycoside
- Anthocyanidin-5-o-glycoside
- Anthocyanin
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Pentacarboxylic acid or derivatives
- Anthocyanidin
- Phenolic glycoside
- Coumaric acid ester
- Cinnamic acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Coumaric acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Fatty acyl
- Benzenoid
- 1,3-dicarbonyl compound
- Monosaccharide
- Monocyclic benzene moiety
- Oxane
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic cation
- 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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