Record Information |
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Version | 2.0 |
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Created at | 2024-09-11 21:38:27 UTC |
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Updated at | 2024-09-11 21:38:27 UTC |
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NP-MRD ID | NP0339398 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-Caffeoyl-5-feruloylquinic acid |
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Description | 1-Caffeoyl-5-feruloylquinic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. 1-Caffeoyl-5-feruloylquinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C(O)=O)=C1 InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1 |
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Synonyms | Value | Source |
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1-O-Caffeoyl-5-O-feruloylquinic acid | ChEBI | 1-O-Caffeoyl-5-O-feruloylquinate | Generator | 1-Caffeoyl-5-feruloylquinate | Generator |
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Chemical Formula | C26H26O12 |
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Average Mass | 530.4774 Da |
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Monoisotopic Mass | 530.14243 Da |
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IUPAC Name | (1R,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid |
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Traditional Name | (1R,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C(O)=O)=C1 |
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InChI Identifier | InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1 |
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InChI Key | DJXURFUTIYZESV-BQYLRUKMSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Quinic acids and derivatives |
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Alternative Parents | |
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Substituents | - Quinic acid
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Methoxyphenol
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Phenol ether
- Anisole
- Styrene
- Methoxybenzene
- Catechol
- Fatty acid ester
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexanol
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- 1,2-diol
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Ether
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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