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Showing metabocard for Acetyl-CoA (HMDB0001206)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (178)transporters (1) Show 179 proteinsXML
enzymes (178)transporters (1) Show 179 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:08 UTC
HMDB IDHMDB0001206
Secondary Accession Numbers
  • HMDB01206
Metabolite Identification
Common NameAcetyl-CoA
DescriptionAcetyl-CoA, also known as acetyl coenzyme A or accoa, belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Thus, acetyl-CoA is considered to be a fatty ester lipid molecule. Acetyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Acetyl-CoA exists in all living species, ranging from bacteria to humans. In humans, acetyl-CoA is involved in the metabolic disorder called the long chain acyl-coa dehydrogenase deficiency (lcad) pathway. An acyl-CoA having acetyl as its S-acetyl component. Outside of the human body, Acetyl-CoA has been detected, but not quantified in, several different foods, such as amaranths, lemon verbena, strawberries, lingonberries, and carobs. This could make acetyl-CoA a potential biomarker for the consumption of these foods.
Structure
Data?1593096211
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001206 (Acetyl-CoA)


  Mrv1652306252016422D          

 51 53  0  0  1  0            999 V2000
   23.7699   -2.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1025   -1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5150   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4350   -2.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6900   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9999   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3097   -6.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808   -6.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3381   -3.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092   -3.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0526   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9256   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7506   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -2.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9091   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4170   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2420   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -2.3405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2049   -4.2892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -1.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1677   -3.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7106   -1.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3110   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815   -6.0531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -7.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9104   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
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  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
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 10  9  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001206 (Acetyl-CoA)

HMDB0001206
     RDKit          3D
Acetyl-CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   11.5647    0.2166    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -1.0204    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150   -0.8189    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8218   -2.6646    0.0400 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -3.0216    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -2.7605    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.4211    1.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459   -0.4828    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -0.8570   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    0.9002    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    1.6602    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1683    1.5065   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8493    0.9313   -0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1941    1.6419   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.8772    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.0707    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    2.2993    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.3557   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    1.1350   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7296    1.0906   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563   -1.1891   -0.5052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2306   -2.1559   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -1.1865    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1660    0.4638    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1687    1.4650    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987    1.7079   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    2.6635    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.1686    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.1030   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    2.5200   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.6569    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.1798    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6765    2.6746    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  6
 50 88  1  0
 51 89  1  0
M  END
Download

3D SDF for HMDB0001206 (Acetyl-CoA)


  Mrv1652306252016422D          

 51 53  0  0  1  0            999 V2000
   23.7699   -2.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1025   -1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5150   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4350   -2.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6900   -2.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9999   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3097   -6.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808   -6.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -5.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -3.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092   -3.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0526   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9256   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3381   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7506   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6236   -2.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9091   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4170   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0670   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -1.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5920   -2.3405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   -2.3405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6504   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3800   -4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0300   -4.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -4.2892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   -5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -1.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1677   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8901   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8821   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1677   -3.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7106   -1.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5966   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8822   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5966   -3.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3110   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815   -6.0531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -7.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   -6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9104   -6.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001206

> <DATABASE_NAME>
hmdb

> <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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
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

> <FORMULA>
C23H38N7O17P3S

> <MOLECULAR_WEIGHT>
809.571

> <EXACT_MASS>
809.125773051

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62112068041934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-5.881619113147957

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
172.208

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001206 (Acetyl-CoA)

HMDB0001206
     RDKit          3D
Acetyl-CoA
 89 91  0  0  0  0  0  0  0  0999 V2000
   11.5647    0.2166    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -1.0204    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6150   -0.8189    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8218   -2.6646    0.0400 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -3.0216    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -2.7605    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.4211    1.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459   -0.4828    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -0.8570   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    0.9002    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    1.6602    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.0226    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    1.5065   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    2.5551   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.9313   -0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1941    1.6419   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.8772    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.0707    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    2.2993    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.3557   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    1.1350   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4172   -1.3543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9844    0.8289   -2.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.2537   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0362   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.0882    1.0294 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3824   -1.2892    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.8318    2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.1701    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    0.5072    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.2592    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7141    0.9608   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    0.2098   -0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4519    0.6675   -1.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8741    0.7633   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7459    1.2336   -3.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9159    1.4458   -3.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217    1.9191   -3.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2752    2.2756   -4.8987 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183    2.0215   -2.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9378    1.6763   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7624    1.2139   -0.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7296    1.0906   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563   -1.1891   -0.5052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2306   -2.1559   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -1.1865    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0214   -1.5195    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -2.8062    2.7050 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5384   -2.2409    3.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -3.7884    1.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250   -3.6912    3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156    0.0489   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660    0.4638    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    1.0875   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -2.3614   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -4.0962   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -3.3733    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -3.2687    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043   -1.1035    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    0.9089    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1687    1.4650    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987    1.7079   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    2.6635    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.1686    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.1030   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    2.5200   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.6569    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.1798    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.9136    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    2.2143    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    2.6746    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.9593   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -0.6426   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.3188    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.5681   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    1.5683    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.0888   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    1.5881    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552    0.6790    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177    0.2485    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433    0.4905   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    1.6544   -5.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8225    3.1190   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7867    1.7826   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -1.2812   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538   -2.9778    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -1.8396    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -4.6173    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -3.0324    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 48 51  1  0
 46 31  1  0
 43 34  1  0
 43 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  6
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  1
 33 80  1  1
 35 81  1  0
 39 82  1  0
 39 83  1  0
 41 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  6
 50 88  1  0
 51 89  1  0
M  END
Download

PDB for HMDB0001206 (Acetyl-CoA)

HEADER    PROTEIN                                 25-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-20         0                                  
HETATM    1  C   UNK     0      44.370  -3.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      43.125  -2.851   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      43.895  -5.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.879  -3.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.355  -5.221   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      44.800  -6.467   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      31.779 -11.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.165 -12.069   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.445 -12.069   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      29.111 -11.299   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      27.777 -12.069   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      30.498  -8.989   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.111  -9.759   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.498  -7.449   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      27.831  -7.449   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      29.164  -6.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.832  -5.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.728  -3.035   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.498  -4.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.268  -3.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.164  -5.139   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      27.830  -4.369   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.165  -4.369   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      36.245  -4.369   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.325  -4.369   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.705  -2.829   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.705  -5.909   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      37.785  -2.829   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      37.785  -5.909   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      34.705  -4.369   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      37.785  -4.369   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      40.414  -3.280   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      41.449  -6.467   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      39.909  -8.007   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      42.989  -8.007   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      41.449  -8.007   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      41.449  -9.547   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      45.835  -3.280   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      46.980  -4.311   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.462  -1.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.313  -3.541   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      46.980  -5.851   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      47.993  -2.034   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      49.647  -4.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.313  -6.620   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      49.647  -5.850   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      50.981  -3.540   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      34.499 -11.299   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      35.833 -13.609   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      35.833 -12.069   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.166 -11.299   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END
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3D PDB for HMDB0001206 (Acetyl-CoA)

COMPND    HMDB0001206
HETATM    1  C1  UNL     1      11.565   0.217   0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.377  -1.020   0.074  1.00  0.00           C  
HETATM    3  O1  UNL     1      13.615  -0.819   0.162  1.00  0.00           O  
HETATM    4  S1  UNL     1      11.822  -2.665   0.040  1.00  0.00           S  
HETATM    5  C3  UNL     1      10.105  -3.022   0.037  1.00  0.00           C  
HETATM    6  C4  UNL     1       9.347  -2.761   1.288  1.00  0.00           C  
HETATM    7  N1  UNL     1       9.183  -1.421   1.726  1.00  0.00           N  
HETATM    8  C5  UNL     1       8.446  -0.483   0.949  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.955  -0.857  -0.138  1.00  0.00           O  
HETATM   10  C6  UNL     1       8.254   0.900   1.405  1.00  0.00           C  
HETATM   11  C7  UNL     1       7.441   1.660   0.367  1.00  0.00           C  
HETATM   12  N2  UNL     1       6.147   1.023   0.195  1.00  0.00           N  
HETATM   13  C8  UNL     1       5.168   1.507  -0.702  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.507   2.555  -1.360  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.849   0.931  -0.935  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.194   1.642  -1.946  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.934   0.877   0.242  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.431   0.071   1.409  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.724   2.299   0.785  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.557   0.356  -0.121  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.927   1.135  -1.062  1.00  0.00           O  
HETATM   22  P1  UNL     1      -0.597   0.417  -1.354  1.00  0.00           P  
HETATM   23  O6  UNL     1      -0.984   0.829  -2.776  1.00  0.00           O  
HETATM   24  O7  UNL     1      -0.511  -1.254  -1.333  1.00  0.00           O  
HETATM   25  O8  UNL     1      -1.769   1.036  -0.320  1.00  0.00           O  
HETATM   26  P2  UNL     1      -2.037   0.088   1.029  1.00  0.00           P  
HETATM   27  O9  UNL     1      -1.382  -1.289   0.883  1.00  0.00           O  
HETATM   28  O10 UNL     1      -1.242   0.832   2.350  1.00  0.00           O  
HETATM   29  O11 UNL     1      -3.653  -0.170   1.358  1.00  0.00           O  
HETATM   30  C14 UNL     1      -4.497   0.507   0.482  1.00  0.00           C  
HETATM   31  C15 UNL     1      -5.951   0.259   0.798  1.00  0.00           C  
HETATM   32  O12 UNL     1      -6.714   0.961  -0.110  1.00  0.00           O  
HETATM   33  C16 UNL     1      -7.851   0.210  -0.373  1.00  0.00           C  
HETATM   34  N3  UNL     1      -8.452   0.667  -1.590  1.00  0.00           N  
HETATM   35  C17 UNL     1      -7.874   0.763  -2.799  1.00  0.00           C  
HETATM   36  N4  UNL     1      -8.746   1.234  -3.704  1.00  0.00           N  
HETATM   37  C18 UNL     1      -9.916   1.446  -3.059  1.00  0.00           C  
HETATM   38  C19 UNL     1     -11.122   1.919  -3.525  1.00  0.00           C  
HETATM   39  N5  UNL     1     -11.275   2.276  -4.899  1.00  0.00           N  
HETATM   40  N6  UNL     1     -12.118   2.021  -2.629  1.00  0.00           N  
HETATM   41  C20 UNL     1     -11.938   1.676  -1.341  1.00  0.00           C  
HETATM   42  N7  UNL     1     -10.762   1.214  -0.883  1.00  0.00           N  
HETATM   43  C21 UNL     1      -9.730   1.091  -1.735  1.00  0.00           C  
HETATM   44  C22 UNL     1      -7.256  -1.189  -0.505  1.00  0.00           C  
HETATM   45  O13 UNL     1      -8.231  -2.156  -0.396  1.00  0.00           O  
HETATM   46  C23 UNL     1      -6.324  -1.186   0.715  1.00  0.00           C  
HETATM   47  O14 UNL     1      -7.021  -1.519   1.875  1.00  0.00           O  
HETATM   48  P3  UNL     1      -6.360  -2.806   2.705  1.00  0.00           P  
HETATM   49  O15 UNL     1      -5.538  -2.241   3.866  1.00  0.00           O  
HETATM   50  O16 UNL     1      -5.386  -3.788   1.751  1.00  0.00           O  
HETATM   51  O17 UNL     1      -7.625  -3.691   3.402  1.00  0.00           O  
HETATM   52  H1  UNL     1      10.716   0.049  -0.677  1.00  0.00           H  
HETATM   53  H2  UNL     1      11.166   0.464   1.004  1.00  0.00           H  
HETATM   54  H3  UNL     1      12.183   1.087  -0.355  1.00  0.00           H  
HETATM   55  H4  UNL     1       9.617  -2.361  -0.764  1.00  0.00           H  
HETATM   56  H5  UNL     1       9.877  -4.096  -0.250  1.00  0.00           H  
HETATM   57  H6  UNL     1       9.833  -3.373   2.117  1.00  0.00           H  
HETATM   58  H7  UNL     1       8.330  -3.269   1.144  1.00  0.00           H  
HETATM   59  H8  UNL     1       9.604  -1.103   2.630  1.00  0.00           H  
HETATM   60  H9  UNL     1       7.644   0.909   2.364  1.00  0.00           H  
HETATM   61  H10 UNL     1       9.169   1.465   1.625  1.00  0.00           H  
HETATM   62  H11 UNL     1       7.999   1.708  -0.574  1.00  0.00           H  
HETATM   63  H12 UNL     1       7.232   2.664   0.812  1.00  0.00           H  
HETATM   64  H13 UNL     1       5.924   0.169   0.749  1.00  0.00           H  
HETATM   65  H14 UNL     1       3.975  -0.103  -1.320  1.00  0.00           H  
HETATM   66  H15 UNL     1       3.580   2.520  -2.120  1.00  0.00           H  
HETATM   67  H16 UNL     1       4.051   0.657   2.120  1.00  0.00           H  
HETATM   68  H17 UNL     1       2.508  -0.180   2.021  1.00  0.00           H  
HETATM   69  H18 UNL     1       3.841  -0.914   1.139  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.936   2.214   1.539  1.00  0.00           H  
HETATM   71  H20 UNL     1       3.676   2.675   1.210  1.00  0.00           H  
HETATM   72  H21 UNL     1       2.437   2.959  -0.068  1.00  0.00           H  
HETATM   73  H22 UNL     1       1.725  -0.643  -0.585  1.00  0.00           H  
HETATM   74  H23 UNL     1       0.959   0.319   0.787  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.135  -1.568  -2.210  1.00  0.00           H  
HETATM   76  H25 UNL     1      -1.759   1.568   2.714  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.299   0.089  -0.529  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.263   1.588   0.420  1.00  0.00           H  
HETATM   79  H28 UNL     1      -6.155   0.679   1.804  1.00  0.00           H  
HETATM   80  H29 UNL     1      -8.518   0.249   0.492  1.00  0.00           H  
HETATM   81  H30 UNL     1      -6.843   0.490  -2.985  1.00  0.00           H  
HETATM   82  H31 UNL     1     -10.814   1.654  -5.600  1.00  0.00           H  
HETATM   83  H32 UNL     1     -11.823   3.119  -5.207  1.00  0.00           H  
HETATM   84  H33 UNL     1     -12.787   1.783  -0.662  1.00  0.00           H  
HETATM   85  H34 UNL     1      -6.621  -1.281  -1.388  1.00  0.00           H  
HETATM   86  H35 UNL     1      -7.854  -2.978   0.029  1.00  0.00           H  
HETATM   87  H36 UNL     1      -5.448  -1.840   0.548  1.00  0.00           H  
HETATM   88  H37 UNL     1      -5.192  -4.617   2.237  1.00  0.00           H  
HETATM   89  H38 UNL     1      -8.153  -3.032   3.934  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59
CONECT    8    9    9   10
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64
CONECT   13   14   14   15
CONECT   15   16   17   65
CONECT   16   66
CONECT   17   18   19   20
CONECT   18   67   68   69
CONECT   19   70   71   72
CONECT   20   21   73   74
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   75
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   76
CONECT   29   30
CONECT   30   31   77   78
CONECT   31   32   46   79
CONECT   32   33
CONECT   33   34   44   80
CONECT   34   35   43
CONECT   35   36   36   81
CONECT   36   37
CONECT   37   38   38   43
CONECT   38   39   40
CONECT   39   82   83
CONECT   40   41   41
CONECT   41   42   84
CONECT   42   43   43
CONECT   44   45   46   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50   88
CONECT   51   89
END
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SMILES for HMDB0001206 (Acetyl-CoA)

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=C1N=CN=C2N
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INCHI for HMDB0001206 (Acetyl-CoA)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AcCoAChEBI
Acetyl coenzyme AChEBI
S-Acetyl-CoAChEBI
S-Acetyl-coenzyme AChEBI
Ac-CoAHMDB
Ac-coenzyme AHMDB
Ac-S-CoAHMDB
Ac-S-coenzyme AHMDB
Acetyl-coenzyme AHMDB
Acetyl-S-CoAHMDB
Acetyl-S-coenzyme AHMDB
Acetylcoenzyme AHMDB
S-Acetate CoAHMDB
S-Acetate coenzyme AHMDB
S-Acetyl coenzyme AHMDB
coenzyme A, AcetylHMDB
Acetyl CoAHMDB
CoA, AcetylHMDB
Chemical FormulaC23H38N7O17P3S
Average Molecular Weight809.571
Monoisotopic Molecular Weight809.125773051
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
Traditional Nameacetyl-CoA
CAS Registry Number72-89-9
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=C1N=CN=C2N
InChI Identifier
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 KeyZSLZBFCDCINBPY-ZSJPKINUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Glycosyl compound
  • O-glycosyl compound
  • Pyrrolidinylpyridine
  • Alkaloid or derivatives
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Oxane
  • Pyran
  • Pyridine
  • Pyrrolidone
  • 2-pyrrolidone
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxamide group
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available246.0http://allccs.zhulab.cn/database/detail?ID=AllCCS00000281
[M+H]+Not Available247.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00000281
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.3 g/LALOGPS
logP-0.58ALOGPS
logP-5.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity172.21 m³·mol⁻¹ChemAxon
Polarizability70.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+249.76632859911
AllCCS[M-H]-247.9832859911
DeepCCS[M+H]+173.91230932474
DeepCCS[M-H]-171.97630932474
DeepCCS[M-2H]-206.39330932474
DeepCCS[M+Na]+181.11330932474
AllCCS[M+H]+249.832859911
AllCCS[M+H-H2O]+250.032859911
AllCCS[M+NH4]+249.532859911
AllCCS[M+Na]+249.432859911
AllCCS[M-H]-248.032859911
AllCCS[M+Na-2H]-251.832859911
AllCCS[M+HCOO]-256.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetyl-CoACC(=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=C1N=CN=C2N5645.6Standard polar33892256
Acetyl-CoACC(=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=C1N=CN=C2N4169.1Standard non polar33892256
Acetyl-CoACC(=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=C1N=CN=C2N6250.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl-CoA GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA LC-ESI-ITFT 35V, negative-QTOFsplash10-0a4i-0900000000-1b259612c3897ed851f02020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA LC-ESI-ITFT 35V, negative-QTOFsplash10-08i0-0001901200-8d4f5232c27f2875cf8b2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA LC-ESI-ITFT 35V, negative-QTOFsplash10-08i0-0000901200-33f8d3ced8c83336df0c2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA 33V, Negative-QTOFsplash10-0a4i-1101800090-5031dc04edf8ba0f3afb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA 33V, Negative-QTOFsplash10-0a4i-1101900080-6691464da5a030f7d0862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA 33V, Negative-QTOFsplash10-0a4i-1101900080-8a1491c56fc1331c5df12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA 33V, Negative-QTOFsplash10-0a4i-1101900080-9ec3eecc20f19a8220022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA LC-ESI-ITFT 35V, positive-QTOFsplash10-0fb9-0035910000-cecfaf54528fc3ef9f002020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acetyl-CoA LC-ESI-ITFT 35V, positive-QTOFsplash10-0ufr-0005900000-491971eb7a5c2b3275542020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 10V, Negative-QTOFsplash10-0arr-6820231930-984ae0f98e0d17e4a7fc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 20V, Negative-QTOFsplash10-003r-3910100000-87da6b6d742efbc6e74a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-8701decc3b2311880b972015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 10V, Negative-QTOFsplash10-0a4i-0000000090-fd17a06b039262f964632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 20V, Negative-QTOFsplash10-05vx-9100203430-9e39d5da3afdd3a15f912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 40V, Negative-QTOFsplash10-00b9-9101401200-719cb55952a06d96d3c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 10V, Positive-QTOFsplash10-000i-1901000300-57c996f08055dba75dd72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 20V, Positive-QTOFsplash10-000i-0902000000-dffb00601bfc54014ae42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 40V, Positive-QTOFsplash10-000i-2901000000-155f0890adf4c76dca852015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 10V, Positive-QTOFsplash10-03di-0000000090-02de4c2ee732e6d50b2d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 20V, Positive-QTOFsplash10-01p9-1901002440-79ee9e61778bd08a750f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl-CoA 40V, Positive-QTOFsplash10-0udi-0209000000-84f7f68fc2e83a8ae7702021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
  • Nucleus
  • Endoplasmic reticulum
  • Golgi apparatus
  • Peroxisome
Biospecimen LocationsNot Available
Tissue Locations
  • Adipose Tissue
  • Brain
  • Platelet
  • Prostate
  • Skeletal Muscle
  • Spleen
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022491
KNApSAcK IDC00007259
Chemspider ID392413
KEGG Compound IDC00024
BioCyc IDACETYL-COA
BiGG ID33558
Wikipedia LinkAcetyl-CoA
METLIN ID6082
PubChem Compound444493
PDB IDNot Available
ChEBI ID15351
Food Biomarker OntologyNot Available
VMH IDACCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceTucek, S. The synthesis of acetyl coenzyme A and acetylcholine from citrate and acetate in the nerve endings of mammalian brain. Biochimica et Biophysica Acta, General Subjects (1966), 117(1), 278-80.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Blank ML, Smith ZL, Fitzgerald V, Snyder F: The CoA-independent transacylase in PAF biosynthesis: tissue distribution and molecular species selectivity. Biochim Biophys Acta. 1995 Feb 9;1254(3):295-301. [PubMed:7857969 ]
  2. Wysocki SJ, Wilkinson SP, Hahnel R, Wong CY, Panegyres PK: 3-Hydroxy-3-methylglutaric aciduria, combined with 3-methylglutaconic aciduria. Clin Chim Acta. 1976 Aug 2;70(3):399-406. [PubMed:947633 ]
  3. Al-Buheissi SZ, Patel HR, Meinl W, Hewer A, Bryan RL, Glatt H, Miller RA, Phillips DH: N-Acetyltransferase and sulfotransferase activity in human prostate: potential for carcinogen activation. Pharmacogenet Genomics. 2006 Jun;16(6):391-9. [PubMed:16708048 ]
  4. Michno A, Skibowska A, Raszeja-Specht A, Cwikowska J, Szutowicz A: The role of adenosine triphosphate citrate lyase in the metabolism of acetyl coenzyme a and function of blood platelets in diabetes mellitus. Metabolism. 2004 Jan;53(1):66-72. [PubMed:14681844 ]
  5. Griffin MJ, Sul HS: Insulin regulation of fatty acid synthase gene transcription: roles of USF and SREBP-1c. IUBMB Life. 2004 Oct;56(10):595-600. [PubMed:15814457 ]
  6. Putman CT, Spriet LL, Hultman E, Dyck DJ, Heigenhauser GJ: Skeletal muscle pyruvate dehydrogenase activity during acetate infusion in humans. Am J Physiol. 1995 May;268(5 Pt 1):E1007-17. [PubMed:7762627 ]
  7. Szutowicz A, Tomaszewicz M, Jankowska A, Madziar B, Bielarczyk H: [Mechanisms of selective vulnerability of cholinergic neurons to neurotoxic stimuli]. Postepy Hig Med Dosw. 1999;53(2):263-75. [PubMed:10355292 ]
  8. Ingebretsen OC, Bakken AM, Farstad M: The content of coenzyme A, acetyl-CoA and long-chain acyl-CoA in human blood platelets. Clin Chim Acta. 1982 Dec 23;126(3):307-13. [PubMed:7151284 ]
  9. Michno A, Raszeja-Specht A, Jankowska-Kulawy A, Pawelczyk T, Szutowicz A: Effect of L-carnitine on acetyl-CoA content and activity of blood platelets in healthy and diabetic persons. Clin Chem. 2005 Sep;51(9):1673-82. Epub 2005 Jul 14. [PubMed:16020499 ]
  10. Constantin-Teodosiu D, Peirce NS, Fox J, Greenhaff PL: Muscle pyruvate availability can limit the flux, but not activation, of the pyruvate dehydrogenase complex during submaximal exercise in humans. J Physiol. 2004 Dec 1;561(Pt 2):647-55. Epub 2004 Oct 7. [PubMed:15579544 ]
  11. Crystal HA, Davies P: Cortical substance P-like immunoreactivity in cases of Alzheimer's disease and senile dementia of the Alzheimer type. J Neurochem. 1982 Jun;38(6):1781-4. [PubMed:6176686 ]
  12. Evans MK, Savasi I, Heigenhauser GJ, Spriet LL: Effects of acetate infusion and hyperoxia on muscle substrate phosphorylation after onset of moderate exercise. Am J Physiol Endocrinol Metab. 2001 Dec;281(6):E1144-50. [PubMed:11701427 ]
  13. Peters SJ: Regulation of PDH activity and isoform expression: diet and exercise. Biochem Soc Trans. 2003 Dec;31(Pt 6):1274-80. [PubMed:14641042 ]
  14. Roe CR, Sweetman L, Roe DS, David F, Brunengraber H: Treatment of cardiomyopathy and rhabdomyolysis in long-chain fat oxidation disorders using an anaplerotic odd-chain triglyceride. J Clin Invest. 2002 Jul;110(2):259-69. [PubMed:12122118 ]
  15. Skibowska A, Raszeja-Specht A, Szutowicz A: Platelet function and acetyl-coenzyme A metabolism in type 1 diabetes mellitus. Clin Chem Lab Med. 2003 Sep;41(9):1136-43. [PubMed:14598862 ]
  16. Girard J: [Contribution of free fatty acids to impairment of insulin secretion and action. mechanism of beta-cell lipotoxicity]. Med Sci (Paris). 2005 Dec;21 Spec No:19-25. [PubMed:16598900 ]
  17. Szutowicz A, Jankowska A, Tomaszewicz M: [Disturbances of glucose metabolism in epilepsy and other neurodegenerative diseases]. Neurol Neurochir Pol. 2000;34 Suppl 8:59-66. [PubMed:11780590 ]
  18. Spriet LL, MacLean DA, Dyck DJ, Hultman E, Cederblad G, Graham TE: Caffeine ingestion and muscle metabolism during prolonged exercise in humans. Am J Physiol. 1992 Jun;262(6 Pt 1):E891-8. [PubMed:1616022 ]
  19. Constantin-Teodosiu D, Carlin JI, Cederblad G, Harris RC, Hultman E: Acetyl group accumulation and pyruvate dehydrogenase activity in human muscle during incremental exercise. Acta Physiol Scand. 1991 Dec;143(4):367-72. [PubMed:1815472 ]
  20. Boden G, Jadali F, White J, Liang Y, Mozzoli M, Chen X, Coleman E, Smith C: Effects of fat on insulin-stimulated carbohydrate metabolism in normal men. J Clin Invest. 1991 Sep;88(3):960-6. [PubMed:1885781 ]

Only showing the first 10 proteins. There are 179 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Hydroxymethylglutaryl-CoA lyase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Key enzyme in ketogenesis (ketone body formation). Terminal step in leucine catabolism.
Gene Name:
HMGCL
Uniprot ID:
P35914
Molecular weight:
34359.84
Reactions
3-Hydroxy-3-methylglutaryl-CoA → Acetyl-CoA + Acetoacetic aciddetails
Enzyme Details
2. ATP-citrate synthase
General function:
Involved in ATP citrate synthase activity
Specific function:
ATP citrate-lyase is the primary enzyme responsible for the synthesis of cytosolic acetyl-CoA in many tissues. Has a central role in de novo lipid synthesis. In nervous tissue it may be involved in the biosynthesis of acetylcholine.
Gene Name:
ACLY
Uniprot ID:
P53396
Molecular weight:
120838.27
Reactions
ADP + Phosphate + Acetyl-CoA + Oxalacetic acid → Adenosine triphosphate + Citric acid + Coenzyme Adetails
Adenosine triphosphate + Citric acid + Coenzyme A → ADP + Phosphate + Acetyl-CoA + Oxalacetic aciddetails
Enzyme Details
3. Histone acetyltransferase p300
General function:
Involved in transcription cofactor activity
Specific function:
Functions as histone acetyltransferase and regulates transcription via chromatin remodeling. Acetylates all four core histones in nucleosomes. Histone acetylation gives an epigenetic tag for transcriptional activation. Mediates cAMP-gene regulation by binding specifically to phosphorylated CREB protein. Also functions as acetyltransferase for nonhistone targets. Acetylates 'Lys-131' of ALX1 and acts as its coactivator in the presence of CREBBP. Acetylates SIRT2 and is proposed to indirectly increase the transcriptional activity of TP53 through acetylation and subsequent attenuation of SIRT2 deacetylase function. Acetylates HDAC1 leading to its inactivation and modulation of transcription. Acts as a TFAP2A-mediated transcriptional coactivator in presence of CITED2. Plays a role as a coactivator of NEUROD1-dependent transcription of the secretin and p21 genes and controls terminal differentiation of cells in the intestinal epithelium. Promotes cardiac myocyte enlargement. Can also mediate transcriptional repression. Binds to and may be involved in the transforming capacity of the adenovirus E1A protein. In case of HIV-1 infection, it is recruited by the viral protein Tat. Regulates Tat's transactivating activity and may help inducing chromatin remodeling of proviral genes. Acetylates FOXO1 and enhances its transcriptional activity.
Gene Name:
EP300
Uniprot ID:
Q09472
Molecular weight:
264159.725
Reactions
Acetyl-CoA + [histone] → Coenzyme A + acetyl-[histone]details
Enzyme Details
4. Pyruvate dehydrogenase E1 component subunit beta, mitochondrial
General function:
Involved in catalytic activity
Specific function:
The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2), and thereby links the glycolytic pathway to the tricarboxylic cycle.
Gene Name:
PDHB
Uniprot ID:
P11177
Molecular weight:
39233.1
Enzyme Details
5. Acetyl-CoA acetyltransferase, cytosolic
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAT2
Uniprot ID:
Q9BWD1
Molecular weight:
41350.5
Reactions
Acetyl-CoA → Coenzyme A + Acetoacetyl-CoAdetails
Acetyl-CoA + Butyryl-CoA → Coenzyme A + 3-Oxohexanoyl-CoAdetails
Enzyme Details
6. CREB-binding protein
General function:
Involved in transcription cofactor activity
Specific function:
Acetylates histones, giving a specific tag for transcriptional activation. Also acetylates non-histone proteins, like NCOA3 and FOXO1. Binds specifically to phosphorylated CREB and enhances its transcriptional activity toward cAMP-responsive genes. Acts as a coactivator of ALX1 in the presence of EP300.
Gene Name:
CREBBP
Uniprot ID:
Q92793
Molecular weight:
260991.825
Reactions
Acetyl-CoA + [histone] → Coenzyme A + acetyl-[histone]details
Enzyme Details
7. Diamine acetyltransferase 2
General function:
Involved in N-acetyltransferase activity
Specific function:
Enzyme which catalyzes the acetylation of polyamines. Substrate specificity: norspermidine > spermidine = spermine >> N(1)acetylspermine = putrescine.
Gene Name:
SAT2
Uniprot ID:
Q96F10
Molecular weight:
19154.905
Reactions
Acetyl-CoA + an alkane-alpha,omega-diamine → Coenzyme A + an N-acetyldiaminedetails
Acetyl-CoA + Putrescine → Coenzyme A + N-Acetylputrescinedetails
Enzyme Details
8. Malonyl-CoA decarboxylase, mitochondrial
General function:
Involved in malonyl-CoA decarboxylase activity
Specific function:
Catalyzes the conversion of malonyl-CoA to acetyl-CoA. In the fatty acid biosynthesis MCD selectively removes malonyl-CoA and thus assures that methyl-malonyl-CoA is the only chain elongating substrate for fatty acid synthase and that fatty acids with multiple methyl side chains are produced. In peroxisomes it may be involved in degrading intraperoxisomal malonyl-CoA, which is generated by the peroxisomal beta-oxidation of odd chain-length dicarboxylic fatty acids.
Gene Name:
MLYCD
Uniprot ID:
O95822
Molecular weight:
55002.94
Reactions
Malonyl-CoA → Acetyl-CoA + CO(2)details
Malonyl-CoA → Acetyl-CoA + Carbon dioxidedetails
Enzyme Details
9. Acetyl-CoA carboxylase 2
General function:
Involved in acetyl-CoA carboxylase activity
Specific function:
ACC-beta may be involved in the provision of malonyl-CoA or in the regulation of fatty acid oxidation, rather than fatty acid biosynthesis. Carries out three functions: biotin carboxyl carrier protein, biotin carboxylase and carboxyltransferase.
Gene Name:
ACACB
Uniprot ID:
O00763
Molecular weight:
276538.575
Reactions
Adenosine triphosphate + Acetyl-CoA + Hydrogen carbonate → ADP + Phosphate + Malonyl-CoAdetails
Acetyl-CoA + Carboxybiotin-carboxyl-carrier protein → Malonyl-CoA + Holo-[carboxylase]details
Enzyme Details
10. Pyruvate carboxylase, mitochondrial
General function:
Involved in catalytic activity
Specific function:
Pyruvate carboxylase catalyzes a 2-step reaction, involving the ATP-dependent carboxylation of the covalently attached biotin in the first step and the transfer of the carboxyl group to pyruvate in the second. Catalyzes in a tissue specific manner, the initial reactions of glucose (liver, kidney) and lipid (adipose tissue, liver, brain) synthesis from pyruvate.
Gene Name:
PC
Uniprot ID:
P11498
Molecular weight:
129632.565

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 179 proteins in total.

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