Showing Metabocard for 4-hydroxy-3-all-trans-octaprenylbenzoate (BASm0000056)
| Common Name | 4-hydroxy-3-all-trans-octaprenylbenzoate |
|---|---|
| Description | 3-octaprenyl-4-hydroxybenzoate belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure)3-octaprenyl-4-hydroxybenzoate is catalyzed by UbiD. 3-octaprenyl-4-hydroxybenzoate decarboxylase (UbiD) is an important enzyme on the pathway and deletion of the ubiD gene in E. coli. (PMID 17033719 ) 4-Hydroxybenzoate is converted to 3-octaprenyl-4-hydroxybenzoate by 4-hydroxybenzoate octaprenyltransferase. (PMID 1644758 ) |
| Structure | |
| Molecular Formula | C47H70O3 |
| Average Mass | 683.05690 |
| Monoisotopic Mass | 682.53250 |
| IUPAC Name | 4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid |
| Traditional Name | 4-hydroxy-3-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid |
| CAS Registry Number | Not Available |
| SMILES | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])ccc1O |
| InChI Identifier | InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ |
| InChI Key | UTIBHEBNILDQKX-LQOKPSQISA-N |
| CHEBI ID | CHEBI:1617 |
| State | Not Available |
| Water Solubility | 2.54e-04 g/l |
| logP | 9.55 |
| logS | -6.43 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 57.53 Ų |
| Rotatable Bond Count | 24 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 226.16 m³·mol⁻¹ |
| Polarizability | 87.79 |