Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:45:30 UTC |
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Update Date | 2016-11-09 01:22:34 UTC |
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Accession Number | CHEM041937 |
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Identification |
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Common Name | 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate |
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Class | Small Molecule |
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Description | A 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. |
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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 | Value | Source |
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3-all-trans-Hexaprenyl-4,5-dihydroxybenzoate | ChEBI | 3-all-trans-Hexaprenyl-4,5-dihydroxybenzoic acid | Generator | 3,4-Dihydroxy-5-all-trans-heptaprenylbenzoic acid | Generator |
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Chemical Formula | C42H61O4 |
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Average Molecular Mass | 629.947 g/mol |
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Monoisotopic Mass | 629.458 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 5-carboxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzen-1-olate |
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Traditional Name | 5-carboxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzenolate |
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SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC([O-])=C1O)C(O)=O)=C(\C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ |
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InChI Key | LIEYLSGXGOXYTD-CTBYCIIYSA-M |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquaterpenoids |
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Direct Parent | Sesquaterpenoids |
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Alternative Parents | |
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Substituents | - Sesquaterpenoid
- Hydroxybenzoic acid
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenoxide
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Organic anion
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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, Negative | splash10-01u9-0000059000-486fa3c32e4bc1d37dec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qi-0000092000-912564fda016725d3fef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0101192000-4d7abb02d872b5dd61b7 | 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 | HMDB0304099 |
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FooDB ID | FDB030379 |
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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 | CPD-9903 |
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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 | 34999444 |
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ChEBI ID | 84450 |
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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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