| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:57 UTC |
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| Update date | 2019-11-26 03:16:43 UTC |
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| Primary ID | FDB018813 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Granatin A |
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| Description | Major tannin constituent isolated from the leaves of Punica granatum (pomegranate). Granatin A is found in fruits and pomegranate. |
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| CAS Number | 73683-70-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,6-(S)-Hexahydroxydiphenoyl-2,4-(S)-dehydrohexahydroxydiphenoyl-b-D-glucopyranose | db_source |
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| Predicted Properties | |
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| Chemical Formula | C34H24O22 |
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| IUPAC name | (1R,2R,19R,20S,29S,31S,37S)-6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1^{2,19}.1^{27,31}.0^{4,9}.0^{10,15}.0^{23,28}.0^{29,34}]nonatriaconta-4,6,8,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone |
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| InChI Identifier | InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2/t13-,18-,25+,26-,28+,29-,34-/m1/s1 |
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| InChI Key | BEAQEKRAXFQCBO-AHMBPAJWSA-N |
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| Isomeric SMILES | [H][C@@]12C3=CC(=O)[C@@](O)(OC4=C1C(=CC(O)=C4O)C(=O)O[C@@H]1[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)[C@H](O4)[C@H](OC3=O)[C@H]1O)C2(O)O |
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| Average Molecular Weight | 784.5412 |
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| Monoisotopic Molecular Weight | 784.075922452 |
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| Classification |
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| Classification | Not classified |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 52.05%; H 3.08%; O 44.86% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | [a]20D +9.5 (c, 0.5 in MeOH) | DFC |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB39271 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LMT18-W:LMT18-W |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | GRANATIN-A |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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