| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:38:45 UTC |
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| Update Date | 2016-11-09 01:22:31 UTC |
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| Accession Number | CHEM041681 |
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| Identification |
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| Common Name | Gomisin D |
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| Class | Small Molecule |
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| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
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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 | C28H34O10 |
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| Average Molecular Mass | 530.564 g/mol |
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| Monoisotopic Mass | 530.215 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (11S,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one |
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| Traditional Name | (11S,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one |
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| SMILES | [H][C@@]12OC(=O)[C@](C)(O)[C@@H](C)COC3=C(C(C[C@H](C)[C@]1(C)O)=CC1=C3OCO1)C1=C(OC)C(OC)=C(OC)C=C21 |
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| InChI Identifier | InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14-,25-,27-,28+/m0/s1 |
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| InChI Key | VLLFEMVDMFTBHG-SMWGPYIJSA-N |
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| Chemical Taxonomy |
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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
- Dibenzocyclooctane lignan
- Lignan lactone
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Acetal
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- 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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| 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 | splash10-001i-0000090000-0f1c0eb495fb15973ceb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000590000-dd5b7872a7944be78478 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-2002910000-418d583175ea08d65b74 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000090000-8fa9bd4a1bb9ffecfab4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0000390000-607c75a1af6b5734fc29 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-0001900000-31da3e3eb0e7bed09490 | 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 | FDB029991 |
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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 | 3085191 |
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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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