Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:52 UTC
Update Date2024-04-30 20:02:21 UTC
Metabolite IDMMDBc0033177
Metabolite Identification
Common NameTetracosanoyl-CoA
DescriptionTetracosanoyl-CoA, also known as S-tetracosanoate or lignoceroyl-CoA, belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Tetracosanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Synonyms
ValueSource
Lignoceroyl-CoAHMDB
Lignoceroyl-coenzyme AHMDB
S-TetracosanoateHMDB
S-Tetracosanoate CoAHMDB
S-Tetracosanoate coenzyme AHMDB
S-Tetracosanoic acidHMDB
Tetracosanoyl-coenzyme AHMDB
Molecular FormulaC45H82N7O17P3S
Average Mass1118.156
Monoisotopic Mass1117.470074459
IUPAC Name{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetracosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number24305-30-4
SMILES
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38+,39?,40+,44-/m1/s1
InChI KeyMOYMQYZWIUKGGY-LIEWTTMESA-N