Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:57:00 UTC |
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Updated at | 2022-09-12 00:57:00 UTC |
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NP-MRD ID | NP0322268 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5s,6r)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1r)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate |
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Description | (2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2s,3r,4s,5s,6r)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1r)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate is found in Dovyalis hebecarpa and Itoa orientalis. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate. |
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Structure | OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2COC(=O)[C@@]2(O)C=CCCC2=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](O)[C@@H]1O InChI=1S/C27H28O12/c28-13-19-21(31)22(32)23(39-24(33)15-6-2-1-3-7-15)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21-,22+,23-,25-,27-/m1/s1 |
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Synonyms | Value | Source |
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(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(4-hydroxy-2-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid | Generator |
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Chemical Formula | C27H28O12 |
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Average Mass | 544.5090 Da |
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Monoisotopic Mass | 544.15808 Da |
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IUPAC Name | (2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate |
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Traditional Name | (2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2COC(=O)[C@@]2(O)C=CCCC2=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C27H28O12/c28-13-19-21(31)22(32)23(39-24(33)15-6-2-1-3-7-15)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21-,22+,23-,25-,27-/m1/s1 |
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InChI Key | MDHRUEIHSUOCAT-OJSSCUGGSA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Benzoate ester
- Benzyloxycarbonyl
- 4-alkoxyphenol
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Phenol
- Acyloin
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Monosaccharide
- Oxane
- Tertiary alcohol
- Ketone
- Carboxylic acid ester
- Cyclic ketone
- Secondary alcohol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- 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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