| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 21:11:35 UTC |
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| Updated at | 2022-03-17 21:11:35 UTC |
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| NP-MRD ID | NP0049378 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside |
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| Description | Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside has been detected, but not quantified in, fruits and medlars. This could make quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside a potential biomarker for the consumption of these foods. |
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| Structure | CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O InChI=1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3 |
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| Synonyms | | Value | Source |
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| Quercetin 3-(4''-acetylrhamnoside)-7-rhamnoside | HMDB | | 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetic acid | Generator |
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| Chemical Formula | C29H32O16 |
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| Average Mass | 636.5548 Da |
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| Monoisotopic Mass | 636.16903 Da |
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| IUPAC Name | 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate |
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| Traditional Name | 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate |
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| CAS Registry Number | 104594-65-2 |
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| SMILES | CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3 |
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| InChI Key | HXCHGMPJLNBHOE-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acyl glycosides |
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| Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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| Alternative Parents | |
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| Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Acetal
- Oxacycle
- Polyol
- Primary alcohol
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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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