Showing metabocard for Heptanoyl-CoA (MMDBc0048643)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:05:53 UTC
Update Date2024-04-30 20:37:01 UTC
Metabolite IDMMDBc0048643
Metabolite Identification
Common NameHeptanoyl-CoA
DescriptionHeptanoyl-CoA is an acyl-CoA with the C-7 fatty acid Acyl chain moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid, inside living cells. The CoA is then removed from the chain, carrying two carbons from the chain with it, forming acetyl-CoA. This is then used in the citric acid cycle to start a chain of reactions, eventually forming many adenosine triphosphates. To be oxidatively degraded, a fatty acid must first be activated in a two-step reaction catalyzed by acyl-CoA synthetase. First, the fatty acid displaces the diphosphate group of ATP, then coenzyme A (HSCoA) displaces the AMP group to form an Acyl-CoA. The acyladenylate product of the first step has a large free energy of hydrolysis and conserves the free energy of the cleaved phosphoanhydride bond in ATP. The second step, transfer of the acyl group to CoA (the same molecule that carries acetyl groups as acetyl-CoA), conserves free energy in the formation of a thioester bond. Consequently, the overall reaction Fatty acid + CoA + ATP <=> Acyl-CoA + AMP + PPi has a free energy change near zero. Subsequent hydrolysis of the product PPi (by the enzyme inorganic pyrophosphatase) is highly exergonic, and this reaction makes the formation of acyl-CoA spontaneous and irreversible. Fatty acids are activated in the cytosol, but oxidation occurs in the mitochondria. Because there is no transport protein for CoA adducts, acyl groups must enter the mitochondria via a shuttle system involving the small molecule carnitine.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecbc012790>


  Mrv1652304302200052D          

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M  END
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3D MOL for #<Metabolite:0x00007fecbc012790>

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3D SDF for #<Metabolite:0x00007fecbc012790>

  Mrv1652304302200052D          

104106  0  0  1  0            999 V2000
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   -2.5267    2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4420    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0005    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -22.2241    4.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -21.5875    1.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -23.2015    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0084    2.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.3900    3.7568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -20.0031    3.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7769    4.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9923    4.0539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2472    3.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7374    4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.2077    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7425    4.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 31 33  1  0  0  0  0
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  3 47  1  0  0  0  0
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 48 50  1  0  0  0  0
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 52 55  1  0  0  0  0
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 73 74  1  6  0  0  0
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 99100  2  0  0  0  0
 99101  1  0  0  0  0
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 99103  1  0  0  0  0
103104  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048643

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1

> <INCHI_KEY>
CHVYGJMBUXUTSX-SVHODSNWSA-N

> <FORMULA>
C28H48N7O17P3S

> <MOLECULAR_WEIGHT>
879.71

> <EXACT_MASS>
879.204025282

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.16405958848577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-3.40280860614796

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
195.23890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecbc012790>
Download
PDB for #<Metabolite:0x00007fecbc012790>
HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0     -22.697   8.561   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0     -24.031   7.791   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -24.031   6.251   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0     -22.697   7.021   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0     -22.697   5.481   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -22.697   3.941   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0     -21.363   6.251   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0     -20.593   7.585   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0     -20.030   5.481   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0     -20.721   4.105   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0     -19.338   4.105   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0     -18.696   6.251   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0     -18.005   7.627   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0     -19.387   7.627   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0     -17.362   5.481   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -17.362   3.941   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0     -16.029   6.251   0.000  0.00  0.00           N+0
HETATM   18  H   UNK     0     -16.029   7.791   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0     -14.695   5.481   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0     -15.386   4.105   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0     -14.004   4.105   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0     -13.361   6.251   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0     -12.670   7.627   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0     -14.052   7.627   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0     -12.028   5.481   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0     -10.694   6.251   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.694   7.791   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.360   5.481   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0     -10.051   4.105   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -8.669   4.105   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      -8.026   6.251   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -7.335   7.627   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -8.718   7.627   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      -6.693   5.481   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -7.384   4.105   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.002   4.105   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -5.359   6.251   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -4.668   7.627   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.050   7.627   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      -4.025   5.481   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.717   4.105   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.334   4.105   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      -2.692   6.251   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      -1.922   4.917   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.358   7.021   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.462   7.585   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0     -25.364   5.481   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -26.134   6.815   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0     -24.801   7.585   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0     -26.904   8.149   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -27.468   6.045   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0     -24.594   4.147   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0     -25.928   3.377   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0     -23.824   2.814   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -23.261   4.917   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0     -26.698   4.711   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0     -28.145   4.184   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -27.225   3.264   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0     -28.032   5.481   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0     -29.365   4.711   0.000  0.00  0.00           P+0
HETATM   61  O   UNK     0     -30.135   6.045   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -28.595   3.377   0.000  0.00  0.00           O+0
HETATM   63  H   UNK     0     -29.420   2.077   0.000  0.00  0.00           H+0
HETATM   64  O   UNK     0     -30.699   3.941   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0     -32.033   4.711   0.000  0.00  0.00           P+0
HETATM   66  O   UNK     0     -31.263   6.045   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -32.803   3.377   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0     -34.343   3.377   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0     -33.366   5.481   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -34.700   4.711   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0     -35.922   3.774   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -33.277   4.122   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0     -36.034   5.481   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0     -34.742   6.320   0.000  0.00  0.00           H+0
HETATM   75  O   UNK     0     -37.441   4.855   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -38.471   5.999   0.000  0.00  0.00           C+0
HETATM   77  H   UNK     0     -39.310   7.291   0.000  0.00  0.00           H+0
HETATM   78  N   UNK     0     -40.003   5.838   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0     -41.033   6.983   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0     -41.485   8.455   0.000  0.00  0.00           H+0
HETATM   81  N   UNK     0     -42.440   6.356   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0     -42.279   4.825   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -40.773   4.505   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0     -40.297   3.040   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0     -41.327   1.896   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0     -40.851   0.431   0.000  0.00  0.00           H+0
HETATM   87  N   UNK     0     -42.834   2.216   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0     -43.309   3.680   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0     -44.816   4.001   0.000  0.00  0.00           N+0
HETATM   90  H   UNK     0     -45.292   5.465   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -45.846   2.856   0.000  0.00  0.00           H+0
HETATM   92  C   UNK     0     -37.701   7.333   0.000  0.00  0.00           C+0
HETATM   93  H   UNK     0     -36.732   8.530   0.000  0.00  0.00           H+0
HETATM   94  O   UNK     0     -38.327   8.740   0.000  0.00  0.00           O+0
HETATM   95  H   UNK     0     -38.958  10.145   0.000  0.00  0.00           H+0
HETATM   96  C   UNK     0     -36.195   7.013   0.000  0.00  0.00           C+0
HETATM   97  H   UNK     0     -37.339   5.982   0.000  0.00  0.00           H+0
HETATM   98  O   UNK     0     -35.050   8.043   0.000  0.00  0.00           O+0
HETATM   99  P   UNK     0     -33.586   7.567   0.000  0.00  0.00           P+0
HETATM  100  O   UNK     0     -34.062   6.103   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -33.110   9.032   0.000  0.00  0.00           O+0
HETATM  102  H   UNK     0     -31.603   9.352   0.000  0.00  0.00           H+0
HETATM  103  O   UNK     0     -32.121   7.091   0.000  0.00  0.00           O+0
HETATM  104  H   UNK     0     -31.253   8.363   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   47                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47    3   48   52   56                                             
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   47   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   47   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60                                                       
CONECT   60   59   61   62   64                                             
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   67   69                                             
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   65   70                                                       
CONECT   70   69   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   74   75   96                                             
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77   78   92                                             
CONECT   77   76                                                            
CONECT   78   76   79   83                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83   88                                                  
CONECT   83   82   78   84                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   82   89                                                  
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   76   93   94   96                                             
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94                                                            
CONECT   96   92   73   97   98                                             
CONECT   97   96                                                            
CONECT   98   96   99                                                       
CONECT   99   98  100  101  103                                             
CONECT  100   99                                                            
CONECT  101   99  102                                                       
CONECT  102  101                                                            
CONECT  103   99  104                                                       
CONECT  104  103                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  212    0
END

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3D PDB for #<Metabolite:0x00007fecbc012790>
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SMILES for #<Metabolite:0x00007fecbc012790>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]
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INCHI for #<Metabolite:0x00007fecbc012790>
InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
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Synonyms
ValueSource
3'-Phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)ChEBI
C7:0-CoAChEBI
Enanthyl-CoAChEBI
Enanthyl-coenzyme AChEBI
3'-Phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphoric acid)Generator
3'-Phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulphanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)Generator
3'-Phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulphanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphoric acid)Generator
Molecular FormulaC28H48N7O17P3S
Average Mass879.71
Monoisotopic Mass879.204025282
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Nameheptanoyl-coa
CAS Registry NumberNot Available
SMILES
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]
InChI Identifier
InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
InChI KeyCHVYGJMBUXUTSX-SVHODSNWSA-N