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 | FDB018811 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Guavin A |
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Description | Guavin A belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Guavin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Guavin A has been detected, but not quantified in, fruits and guava. This could make guavin a a potential biomarker for the consumption of these foods. |
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CAS Number | 105581-34-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C56H40O32 |
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IUPAC name | (10R,11R)-10-[(4S,5S,14R,15S,19R)-19-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1^{4,7}.0^{5,18}.0^{6,11}]icosa-1(18),6,8,10-tetraen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate |
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InChI Identifier | InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2/t27-,28+,33+,36-,43+,45+,47-,48-,56-/m0/s1 |
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InChI Key | DOMGXWDOTMOBEH-IFNRHMFZSA-N |
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Isomeric SMILES | [H][C@@]12C3=C4C=C(O)C(O)=C3O[C@]1(O)C(O)(O)C(=O)C1=C2C(=O)O[C@H]([C@@H](OC4=O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]1([H])C1=C2O[C@@H]([C@@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 |
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Average Molecular Weight | 1224.8976 |
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Monoisotopic Molecular Weight | 1224.150269184 |
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Classification |
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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
- Catechin
- 8-prenylated flavan
- Hydroxyflavonoid
- Flavan-3-ol
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Pentacarboxylic acid or derivatives
- Flavan
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- 1-benzopyran
- Benzopyran
- Chromane
- Benzoate ester
- Coumaran
- Pyrogallol derivative
- Benzoic acid or derivatives
- Benzenetriol
- Catechol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Phenol
- Dihydropyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Carboxylic acid derivative
- Carbonyl hydrate
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | 73814546 |
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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 | HMDB39269 |
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CRC / DFC (Dictionary of Food Compounds) ID | LMT11-P:LMT11-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | GUAVIN-A |
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BIGG ID | Not Available |
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KNApSAcK ID | C00009364 |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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