| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:18 UTC |
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| Update date | 2019-11-26 03:17:25 UTC |
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| Primary ID | FDB019353 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Samarangenin A |
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| Description | Samarangenin A belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Samarangenin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Samarangenin A has been detected, but not quantified in, fruits. This could make samarangenin a a potential biomarker for the consumption of these foods. |
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| CAS Number | 147103-18-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C37H28O18 |
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| IUPAC name | (9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one |
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| InChI Identifier | InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2/t24-,27?,31-,33-,35-/m1/s1 |
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| InChI Key | JENRLNPKDHPCHO-ZLLFRDDPSA-N |
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| Isomeric SMILES | O[C@H]1[C@@H]2OC3=CC(O)=CC(O)=C3C1C1=C3O[C@@H]([C@@H](CC3=C(O)C=C1O)OC(=O)C1=CC(OC3=C(O)C(O)=C(O)C=C23)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
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| Average Molecular Weight | 760.6074 |
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| Monoisotopic Molecular Weight | 760.127564092 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Biflavonoids and polyflavonoids |
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| Direct Parent | Biflavonoids and polyflavonoids |
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| Alternative Parents | |
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| Substituents | - Proanthocyanidin
- Bi- and polyflavonoid skeleton
- Catechin gallate
- Hydrolyzable tannin
- Epigallocatechin
- Catechin
- Tannin
- Hydroxyflavonoid
- Flavan-3-ol
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavan
- Gallic acid or derivatives
- Dihydroxybenzoic acid
- Diaryl ether
- 1-benzopyran
- Benzopyran
- Chromane
- Pyrogallol derivative
- Benzenetriol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 85131379 |
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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 | HMDB39717 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LXB21-F:LXB21-F |
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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 | C00009240 |
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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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