Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2005-11-16 15:48:42 UTC |
---|
Update Date | 2022-03-07 02:49:07 UTC |
---|
HMDB ID | HMDB0000977 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid |
---|
Description | 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group. Based on a literature review a significant number of articles have been published on 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid. |
---|
Structure | COC1=CC(=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O)C(O)=O InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+ |
---|
Synonyms | Value | Source |
---|
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate | ChEBI | 3-Methoxy-4-hydroxy-5-hexaprenylbenzoate | HMDB | 3-Methoxy-4-hydroxy-5-hexaprenylbenzoic acid | HMDB, MeSH | 3-MHHB | HMDB, MeSH | Hexaprenyl-4-hydroxy-5-methoxybenzoate | HMDB | Hexaprenyl-4-hydroxy-5-methoxybenzoic acid | HMDB |
|
---|
Chemical Formula | C38H56O4 |
---|
Average Molecular Weight | 576.8488 |
---|
Monoisotopic Molecular Weight | 576.41786028 |
---|
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-hydroxy-5-methoxybenzoic acid |
---|
Traditional Name | 3-mhhb |
---|
CAS Registry Number | 66551-60-8 |
---|
SMILES | COC1=CC(=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O)C(O)=O |
---|
InChI Identifier | InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+ |
---|
InChI Key | YSZSVGFMAJXGMQ-FRICUITQSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-Polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Polyprenylphenols |
---|
Direct Parent | 2-polyprenyl-6-methoxyphenols |
---|
Alternative Parents | |
---|
Substituents | - 2-polyprenyl-6-methoxyphenol
- Sesterterpenoid
- M-methoxybenzoic acid or derivatives
- Hydroxybenzoic acid
- Methoxyphenol
- Benzoic acid or derivatives
- Benzoic acid
- Methoxybenzene
- Benzoyl
- Phenoxy compound
- Anisole
- Phenol ether
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid,1TMS,isomer #1 | COC1=CC(C(=O)O)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O[Si](C)(C)C | 4259.5 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid,1TMS,isomer #2 | COC1=CC(C(=O)O[Si](C)(C)C)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O | 4154.6 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid,2TMS,isomer #1 | COC1=CC(C(=O)O[Si](C)(C)C)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O[Si](C)(C)C | 4115.8 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid,1TBDMS,isomer #1 | COC1=CC(C(=O)O)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 4485.9 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid,1TBDMS,isomer #2 | COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O | 4383.3 | Semi standard non polar | 33892256 | 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid,2TBDMS,isomer #1 | COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O[Si](C)(C)C(C)(C)C | 4535.5 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-08g0-2388590000-89e434c77e88e9089ef4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-003r-3147469000-0708567822e5bfd90a9e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid GC-MS ("3-Hexaprenyl-4-hydroxy-5-methoxybenzoic 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-hydroxy-5-methoxybenzoic 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-hydroxy-5-methoxybenzoic 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-hydroxy-5-methoxybenzoic 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-hydroxy-5-methoxybenzoic 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-hydroxy-5-methoxybenzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 10V, Positive-QTOF | splash10-0059-0212090000-055eaf6bf9bb7f66403f | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 20V, Positive-QTOF | splash10-003s-0739160000-67aa4818a2ec38ef35ec | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 40V, Positive-QTOF | splash10-0gxt-1359210000-0d48ce3c1daca56ef467 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 10V, Negative-QTOF | splash10-004i-0000090000-a22409cb6dbbb1a464f9 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 20V, Negative-QTOF | splash10-00o0-0000090000-dda0834068a4ec0b05d8 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 40V, Negative-QTOF | splash10-01b9-2200290000-211ab1bf8b89830eeb7e | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 10V, Negative-QTOF | splash10-004i-0000090000-37874bf3cdf6a781a33e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 20V, Negative-QTOF | splash10-016r-0300090000-a09c79ecaeb909c9402b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 40V, Negative-QTOF | splash10-014i-0856590000-a0df803dc315dc2ff708 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 10V, Positive-QTOF | splash10-05e9-2011390000-7b7b6746ebaefb787192 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 20V, Positive-QTOF | splash10-001r-5925200000-1bbeb139fd4f40c1b6c4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 40V, Positive-QTOF | splash10-001l-9632000000-60f2ecc1d8003b07f78c | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|