Metabolite Acetyl Coenzyme A

Name

Acetyl Coenzyme A

Description

Not Available

Structure

Similar Structures

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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0005-9122344100-644f231d6328f9974918
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000000290-8b9d6cae43fd1abf0aea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000000290-12d25007d5be9a15fc23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-9300202520-b193b85a813c198cfd98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029x-0100006900-3b9c8884c5646d76e55a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052u-4200216910-bf0a0767283c866c5b15
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-81a0e5b30f0faeb3a35a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	245.3944162	predicted	DarkChem Lite v0.1.0
[M-H]-	258.7021162	predicted	DarkChem Lite v0.1.0
[M-H]-	308.2904162	predicted	DarkChem Lite v0.1.0
[M-H]-	171.97641	predicted	DeepCCS 1.0 (2019)
[M+H]+	246.2142162	predicted	DarkChem Lite v0.1.0
[M+H]+	257.7974162	predicted	DarkChem Lite v0.1.0
[M+H]+	173.91211	predicted	DeepCCS 1.0 (2019)
[M+Na]+	255.1903162	predicted	DarkChem Lite v0.1.0
[M+Na]+	257.3569162	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.11284	predicted	DeepCCS 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

Metabolite Acetyl Coenzyme A

Structure for Acetyl Coenzyme A

Collision Cross Sections (CCS)