Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-02-24 01:29:47 UTC |
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Update Date | 2022-03-07 03:17:50 UTC |
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HMDB ID | HMDB0062204 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4-dihydroxy-5-all-trans-decaprenylbenzoate |
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Description | 3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-4,5-dihydroxybenzoic acid belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group. 3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-4,5-dihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=CC(O)=C1O)C(O)=O InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61) |
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Synonyms | Value | Source |
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3-(3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-4,5-dihydroxybenzoate | Generator | 3,4-Dihydroxy-5-all-trans-decaprenylbenzoic acid | Generator | 3,4-Dihydroxy-5-decaprenylbenzoate | HMDB | 3-(3,7,11,15,19,23,27,31,35,39-Decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoate | HMDB | all-trans-3,4-Dihydroxy-5-decaprenylbenzoate | HMDB | all-trans-3-Decaprenyl-4,5-dihydroxybenzoate | HMDB | 3-Decaprenyl-4,5-dihydroxybenzoic acid | HMDB | 3,4-Dihydroxy-5-decaprenylbenzoic acid | HMDB | 3-(3,7,11,15,19,23,27,31,35,39-Decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoic acid | HMDB | all-trans-3,4-Dihydroxy-5-decaprenylbenzoic acid | HMDB | all-trans-3-Decaprenyl-4,5-dihydroxybenzoic acid | HMDB |
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Chemical Formula | C57H86O4 |
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Average Molecular Weight | 835.311 |
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Monoisotopic Molecular Weight | 834.652611249 |
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IUPAC Name | 3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-4,5-dihydroxybenzoic acid |
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Traditional Name | 3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-4,5-dihydroxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=CC(O)=C1O)C(O)=O |
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InChI Identifier | InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61) |
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InChI Key | HGWUGDIATLOPBN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group. |
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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 | Polyprenylphenols |
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Direct Parent | Polyprenylbenzene-1,2-diols |
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Alternative Parents | |
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Substituents | - Polyterpenoid
- Polyprenylbenzene-1,2-diol
- Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Benzoic acid
- Benzoic acid or derivatives
- Catechol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.00023 g/l | ALOGPS | LogP | 9.48 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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