Record Information |
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Version | 1.0 |
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Created at | 2022-03-17 21:03:43 UTC |
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Updated at | 2022-03-17 21:03:43 UTC |
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NP-MRD ID | NP0048885 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Isorhamnetin 3-neohesperidoside |
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Description | Calendoflavoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Calendoflavoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Calendoflavoside has been detected, but not quantified in, a few different foods, such as cereals and cereal products, corns, and fats and oils. Isorhamnetin 3-neohesperidoside is found in Calendula officinalis, Celosia argentea, Crocus antalyensis, Opuntia ficus-indica, Platycodon grandiflorus, Primula daonensis and Zea mays. This could make calendoflavoside a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 |
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Synonyms | Value | Source |
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Isorhamnetin 3-neohesperidoside | HMDB |
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Chemical Formula | C28H32O16 |
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Average Mass | 624.5441 Da |
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Monoisotopic Mass | 624.16903 Da |
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IUPAC Name | 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one |
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Traditional Name | 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
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CAS Registry Number | 55033-90-4 |
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SMILES | COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 |
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InChI Key | QHLKSZBFIJJREC-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- 3p-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Pyranone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Oxacycle
- Ether
- Polyol
- Acetal
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Primary alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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