Acetyl-CoA

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Systematic / IUPAC Name: S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan-17-yl} ethanethioate

ID: Reference4596

Other Names: S-Acetate coa;
S-Acetate coenzyme A;
S-Acetyl coenzyme A;
S-Acetyl-coA ;
Ac-S-CoA ; more

Formula: C23H38N7O17P3S

Class: Endogenous Metabolites

Spectral Data

Acetyl-CoA mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 6728
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers IT; FT
Last Modification 4/20/2016 11:47:54 AM
View Mass Spec Data > >

Identificators

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
InChI Key ZSLZBFCDCINBPY-ZSJPKINUSA-N
Canonical SMILES
CAS 72899
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Other Names S-Acetate coa;
S-Acetate coenzyme A;
S-Acetyl coenzyme A;
S-Acetyl-coA ;
Ac-S-CoA ;
Ac-S-Coenzyme A ;
Ac-CoA ;
Ac-Coenzyme A ;
Acetyl coA ;
Acetyl coenzyme A;
Acetyl-S-coA ;
Acetyl-S-coenzyme A;
ACO;
Coenzyme A, S-acetate;
S-[2-(3-{[(2R)-4-({[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl}oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl]amino}propanoylamino)ethyl] ethanethioate ;
3'-Phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)

In Other Databases

ChEBI CHEBI:15351
Wikipedia Acetyl-CoA
KEGG C00024
PubChem 444493
ChemSpider 392413
HMDb HMDB01206