Metabolite Acetyl Coenzyme A
- Name
- Acetyl Coenzyme A
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 76Q83YLO3O
- CAS number
- Not Available
- Weight
- Average: 809.571
Monoisotopic: 809.125773051 - Chemical Formula
- C23H38N7O17P3S
- InChI Key
- ZSLZBFCDCINBPY-ZSJPKINUSA-N
- InChI
- InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
- Reactions
- Triheptanoin Heptanoate
- Heptanoate β-hydroxypentanoate
- Heptanoate β-hydroxybutyrate
- Heptanoate Acetyl Coenzyme A
- Heptanoate Propionyl Coenzyme A
- Propionyl Coenzyme A Succinyl Coenzyme A
- Testosterone undecanoate Testosterone and Undecanoate
- Testosterone Dihydrotestosterone
- Dihydrotestosterone 3-alpha-androstanediol and 3-beta-androstenediol
- Undecanoate Acetyl Coenzyme A
- Acetyl Coenzyme A Propionyl Coenzyme A
- Testosterone Dihydrotestosterone
- Triheptanoin Heptanoate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 245.3944162 predictedDarkChem Lite v0.1.0 [M-H]- 258.7021162 predictedDarkChem Lite v0.1.0 [M-H]- 308.2904162 predictedDarkChem Lite v0.1.0 [M-H]- 171.97641 predictedDeepCCS 1.0 (2019) [M+H]+ 246.2142162 predictedDarkChem Lite v0.1.0 [M+H]+ 257.7974162 predictedDarkChem Lite v0.1.0 [M+H]+ 173.91211 predictedDeepCCS 1.0 (2019) [M+Na]+ 255.1903162 predictedDarkChem Lite v0.1.0 [M+Na]+ 257.3569162 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.11284 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001206
- ChemSpider
- 392413
- BindingDB
- 213238
- ChEBI
- 15351
- ZINC
- ZINC000008551095
- PDBe Ligand
- ACO
- Wikipedia
- Acetyl-CoA
- Predicted Properties
Property Value Source Water Solubility 4.3 mg/mL ALOGPS logP -0.58 ALOGPS logP -6.1 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 363.63 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 172.21 m3·mol-1 Chemaxon Polarizability 72.07 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon