Molecule

acetyl-CoA(4-)

AlkaPlorer ID: AK016146

Synonym: '', 'AcCoA', 'S-acetyl-coenzyme A', 'S-acetyl-CoA', 'Acetyl coenzyme A', 'Acetyl-S-CoA', 'acetyl-CoA', 'Acetyl-CoA', 'acetyl-CoA tetraanion', 'acetyl-coenzyme A(4-)', 'AcCoA(4-)', 'acetyl-S-CoA'

IUPAC Name: 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

Structure

SMILES: CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

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

InChIKey: ZSLZBFCDCINBPY-ZSJPKINUSA-N

Reference

Induction of Holomycin Production and Complex Metabolic Changes by the <i>argR</i> Mutation in Streptomyces clavuligerus NP1

PubChem CID: 162208108

CAS: 72-89-9

LOTUS: LTS0271735

SuperNatural Ⅲ: SN0479097-04

NPASS: NPC319299

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 809.5780000000002

TPSA？: 370.61

MolLogP？: 0.3652000000000009

Number of H-Donors: 9

Number of H-Acceptors: 19

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	N-alpha-acetyltransferase 50	K	1.8	10'5/M/s	10.1021/acsmedchemlett.0c00029
Homo sapiens	N-alpha-acetyltransferase 50	K	3.1	10'-3/s	10.1021/acsmedchemlett.0c00029
Homo sapiens	N-alpha-acetyltransferase 50	Kd	17.6	nM	10.1021/acsmedchemlett.0c00029
Homo sapiens	N-alpha-acetyltransferase 50	T1/2	0.06667	hr	10.1021/acsmedchemlett.0c00029
Homo sapiens	RNA cytidine acetyltransferase	Activity	nan	None	10.1021/acsmedchemlett.0c00193

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004363	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.CC(CC(=O)O)C(=O)O>>CC(CC(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	MNXR172266
AKRT004364	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.CCCCC/C=C\CC(O)/C=C/C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1O[C@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O>>CCCCCC=CC[C@@H](O)/C=C/C=C/CCC(=O)CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1O[C@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O	MNXR103875
AKRT004365	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.CN[C@@H](CO)C(C)=O>>CN[C@@H](COP(=O)(O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)C(C)=O	46564
AKRT004366	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.O=C(O)CC(=O)C(=O)O>>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)C(=O)O	MNXR172267
AKRT004367	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>CC(=O)O	MNXR172266
AKRT004368	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O	50044
AKRT004369	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS	MNXR103875
AKRT004370	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O	46564
AKRT004928	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.CCCCCC/C=C\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O>>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	MNXR158667