Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2022-03-07 02:49:08 UTC |
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HMDB ID | HMDB0001063 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid |
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Description | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid, also known as 3,4-dihydroxy-5-hexaprenylbenzoate or dhhpba, 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-Hexaprenyl-4,5-Dihydroxybenzoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=CC(=C1)C(O)=O InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+ |
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Synonyms | Value | Source |
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3-Hexaprenyl-4,5-dihydroxybenzoate | ChEBI | 3,4-Dihydroxy-5-hexaprenylbenzoate | HMDB | 3,4-Dihydroxy-5-hexaprenylbenzoic acid | HMDB | Dhhpba | HMDB |
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Chemical Formula | C37H54O4 |
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Average Molecular Weight | 562.8223 |
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Monoisotopic Molecular Weight | 562.402210216 |
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IUPAC Name | 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid |
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Traditional Name | dhhpba |
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CAS Registry Number | 63975-40-6 |
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SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=CC(=C1)C(O)=O |
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InChI Identifier | InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+ |
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InChI Key | VEPICJBQCOUQPI-IRVXXIIISA-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 | - Polyprenylbenzene-1,2-diol
- Sesterterpenoid
- Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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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 | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC(O)=C1O[Si](C)(C)C | 4296.8 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O | 4314.7 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O)=C1O | 4271.4 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,2TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C | 4101.5 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,2TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 4202.1 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,2TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O | 4131.1 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,3TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 4080.3 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 4535.6 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 4551.0 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O | 4525.6 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 4555.0 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,2TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 4638.0 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4,5-Dihydroxybenzoic acid,2TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 4578.2 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000b-3394440000-9ca4e15a8864fbc5776d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-01b9-5375429000-ea197f75d2ee1687f247 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS ("3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 10V, Positive-QTOF | splash10-03xs-0212090000-04095cbd227edc49a7a1 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 20V, Positive-QTOF | splash10-014j-0849150000-639873a7488c1a696007 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 40V, Positive-QTOF | splash10-00tb-1769200000-4cbbd0cfab58c6dd3764 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 10V, Negative-QTOF | splash10-03di-0000090000-a08e91d9fefaf0f162ff | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 20V, Negative-QTOF | splash10-02t9-0000090000-99d552c5bbb95acff7ff | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 40V, Negative-QTOF | splash10-0zfs-1702690000-7f58130fe1eabd49d71c | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 10V, Negative-QTOF | splash10-03di-0000090000-ab699c4e48dd66694a10 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 20V, Negative-QTOF | splash10-02mi-0801190000-5746ee5667f6804445e3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 40V, Negative-QTOF | splash10-0fdk-2903720000-6606158339c54cc426d2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 10V, Positive-QTOF | splash10-03di-1102690000-f4b5588e3e3d17d76262 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 20V, Positive-QTOF | splash10-00li-1319400000-aa11a41d3c2156681370 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 40V, Positive-QTOF | splash10-000j-0898400000-2eab6c20b158a56bdbf7 | 2021-09-25 | Wishart Lab | View Spectrum |
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