Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:21:29 UTC |
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Update Date | 2016-11-09 01:17:47 UTC |
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Accession Number | CHEM023898 |
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Identification |
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Common Name | Eugenigrandin A |
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Class | Small Molecule |
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Description | Eugenigrandin a is a member of the class of compounds known as complex tannins. Complex tannins are tannins made of a catechin bound to a gallotannin or elagitannin. Eugenigrandin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Eugenigrandin a can be found in guava, which makes eugenigrandin a a potential biomarker for the consumption of this food product. |
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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 | Not Available |
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Chemical Formula | C56H38O32 |
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Average Molecular Mass | 1222.888 g/mol |
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Monoisotopic Mass | 1222.135 g/mol |
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CAS Registry Number | 145826-25-1 |
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IUPAC Name | (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
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Traditional Name | (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
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SMILES | [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@]1([H])[C@@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C32)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]12[H] |
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InChI Identifier | InChI=1S/C56H38O32/c57-14-7-15(58)26(48-10(14)3-21(64)47(85-48)9-1-16(59)34(65)17(60)2-9)31-30-33-29(43(74)46(77)44(30)75)28-32-27(41(72)45(76)42(28)73)25-13(6-20(63)37(68)40(25)71)53(79)84-22-8-83-52(78)11-4-18(61)35(66)38(69)23(11)24-12(5-19(62)36(67)39(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,21-22,31,47,49-51,57-77H,3,8H2/t21-,22+,31?,47+,49-,50+,51-/m0/s1 |
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InChI Key | RAGDRWAJGDFGKH-UZOKVCPJSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Complex tannins |
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Direct Parent | Complex tannins |
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Alternative Parents | |
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Substituents | - Complex tannin
- Epigallocatechin
- Catechin
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- Flavan
- Pentacarboxylic acid or derivatives
- Gallic acid or derivatives
- Chromane
- Benzopyran
- Isochromane
- 2-benzopyran
- 1-benzopyran
- Pyrogallol derivative
- Benzenetriol
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Polyol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Alcohol
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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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 | splash10-0pi0-6298000011-b441db671011e26a3f52 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9461000001-52c65df25aad3f275e84 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pdr-5097000441-8e3c68b7da338c5ff658 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-2490000000-bfe5fe479ae8aad269b7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uxr-3942000011-edef7fe9fa14a5831e96 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00r6-8890020052-55c6d881fb169f1f7ea2 | 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 | Not Available |
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FooDB ID | FDB001649 |
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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 | Not Available |
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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 | Not Available |
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