Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:36:55 UTC |
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Update Date | 2016-11-09 01:20:46 UTC |
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Accession Number | CHEM032676 |
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Identification |
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Common Name | 5-O-Digalloyl-3,4-di-O-galloylquinic acid |
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Class | Small Molecule |
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Description | 5-O-Digalloyl-3,4-di-O-galloylquinic acid is a constituent of commercial tannic acid. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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5-O-Digalloyl-3,4-di-O-galloylquinate | Generator | 34-g-5-DiGQA | ChEMBL, HMDB | 3,4,5,5-Tetragqa | HMDB | 3,4-Di-O-galloyl-5-O-digalloylquinic acid | HMDB | 3,4-g-5-DiGQA | HMDB | 3,4-Galloyl-5-O-digalloylquinic acid | HMDB | (1R,3R,4S,5R)-3-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate | Generator |
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Chemical Formula | C35H28O22 |
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Average Molecular Mass | 800.584 g/mol |
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Monoisotopic Mass | 800.107 g/mol |
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CAS Registry Number | 123134-20-3 |
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IUPAC Name | (1R,3R,4S,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid |
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Traditional Name | (1R,3R,4S,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid |
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SMILES | OC(=O)[C@@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 |
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InChI Identifier | InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29+,35-/m1/s1 |
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InChI Key | OFTCZZCLDWTQNJ-JUUXLJTDSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depside backbone
- Pentacarboxylic acid or derivatives
- Galloyl ester
- Quinic acid
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Phenol ester
- Benzoate ester
- Benzenetriol
- Benzoic acid or derivatives
- Pyrogallol derivative
- Phenoxy compound
- Benzoyl
- Resorcinol
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Cyclohexanol
- 1-hydroxy-2-unsubstituted benzenoid
- Alpha-hydroxy acid
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Hydroxy acid
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zgi-0504529750-fb2eaa0ba8fd8f3e436b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zir-0906316600-c8a9cd1b25ced8017cd4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0902203100-e4fabfa9faff68222d2d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052b-0201002900-678acf09270c1e3d3194 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00p0-0822476900-65c8af99c9a6a6d03765 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gb9-0912002000-6da18087df434e59c3ff | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000001900-95ed96e7eed32816108a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02di-0904316500-7c5782420819a98ba9fd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0701001900-0b1d388e9ae1bdfa5894 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0w5i-1900102100-26a59d6d3d55267c5510 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pi0-0904001100-759b68de447086af0c19 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ug0-2900000200-d2bd2002b47cfe76ef2e | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0039345 |
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FooDB ID | FDB018900 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 108895 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 122091 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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