| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:56 UTC |
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| Update date | 2019-11-26 03:16:42 UTC |
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| Primary ID | FDB018800 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Sanguiin H7 |
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| Description | Sanguiin H7 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Sanguiin H7 is an extremely weak basic (essentially neutral) compound (based on its pKa). Sanguiin H7 has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make sanguiin H7 a potential biomarker for the consumption of these foods. |
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| CAS Number | 98917-86-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C34H26O23 |
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| IUPAC name | 3,4-dihydroxy-5-{[(10S,11S,12R,15R)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-6-yl]oxy}benzoic acid |
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| InChI Identifier | InChI=1S/C34H26O23/c35-10-2-8(3-11(36)19(10)39)31(49)57-29-26(46)27-15(55-34(29)52)6-53-32(50)9-5-13(38)21(41)22(42)16(9)17-18(33(51)56-27)28(25(45)24(44)23(17)43)54-14-4-7(30(47)48)1-12(37)20(14)40/h1-5,15,26-27,29,34-46,52H,6H2,(H,47,48)/t15-,26+,27-,29-,34?/m1/s1 |
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| InChI Key | HXYRQUDFZHPNHQ-FXHHQGBHSA-N |
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| Isomeric SMILES | OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(O)=O)=C3C(=O)O[C@H]2[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 |
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| Average Molecular Weight | 802.5564 |
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| Monoisotopic Molecular Weight | 802.086487138 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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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 | Hydrolyzable tannins |
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| Direct Parent | Hydrolyzable tannins |
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| Alternative Parents | |
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| Substituents | - Hydrolyzable tannin
- Galloyl ester
- Tetracarboxylic acid or derivatives
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Diaryl ether
- Benzoate ester
- Hydroxybenzoic acid
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Benzoic acid
- Phenoxy compound
- Catechol
- Phenol ether
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Hemiacetal
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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 | 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 | HMDB39261 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LMS30-P:LMS30-P |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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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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| 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 | |
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