Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:25:44 UTC |
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Update Date | 2016-11-09 01:21:00 UTC |
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Accession Number | CHEM033781 |
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Identification |
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Common Name | 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone |
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Class | Small Molecule |
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Description | Constituent of Syzygium aromaticum (clove). 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone is found in herbs and spices. |
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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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13-(3-Acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C42H32O25 |
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Average Molecular Mass | 936.689 g/mol |
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Monoisotopic Mass | 936.123 g/mol |
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CAS Registry Number | 152041-24-2 |
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IUPAC Name | 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate |
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SMILES | CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O |
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InChI Identifier | InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3 |
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InChI Key | MSGAMBMKPONZHA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0300000409-06f9a4f233ef8d461ed8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0v00-0904000417-7784648f125dc07aa323 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fvj-0900000101-39baded3939b84272158 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-0300000219-1e6310c46b4467ba41a1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0903020213-443d0c023dd1bc4d72ed | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0901000000-f34b2bb901b53fe5bf1b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0200000309-35bb99e8dcbcb54c98d7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-0600000579-eea6432301281e6161cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-3900010042-55a63f49a9590eaa904c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0300000019-ac0adefbd0fb7afb70d2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00or-0903030543-768b09ab4a48f276f43f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-1900000130-126c1a69a6f4354e829f | 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 | HMDB0040628 |
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FooDB ID | FDB020419 |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131752875 |
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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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