Metabolite Succinyl Coenzyme A
- Name
- Succinyl Coenzyme A
- Description
- Not Available
- Structure
Structure for Succinyl Coenzyme A
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 868.61
Monoisotopic: 868.139627876 - Chemical Formula
- C25H41N7O19P3S
- InChI Key
- JIJYUAQOOWFJMH-HRPHHVHRSA-N
- InChI
- InChI=1S/C25H41N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/q-1/t13-,15?,18-,19-,20+,24-/m1/s1
- IUPAC Name
- 4-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-1-hydroxy-4-oxobutan-1-olate
- SMILES
- [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCC(O)[O-])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.58742 predictedDeepCCS 1.0 (2019) [M+H]+ 219.28517 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.3974 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 4.51 mg/mL ALOGPS logP -0.89 ALOGPS logP -7 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 19 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 406.92 Å2 Chemaxon Rotatable Bond Count 23 Chemaxon Refractivity 195.06 m3·mol-1 Chemaxon Polarizability 77.65 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