Showing metabocard for (3R)-hydroxyhexadecanoyl-CoA (MMDBc0054911)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:37:41 UTC
Update Date2022-08-12 20:09:08 UTC
Metabolite IDMMDBc0054911
Metabolite Identification
Common Name(3R)-hydroxyhexadecanoyl-CoA
Description(R)-3-hydroxypalmitoyl-CoA(4-), also known as (3R)-hydroxyhexadecanoyl-CoA, belongs to the class of organic compounds known as long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (R)-3-hydroxypalmitoyl-CoA(4-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecad986948>


  Mrv1652306172221372D          

 72 74  0  0  1  0            999 V2000
    0.5558   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6992   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fecad986948>

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3D SDF for #<Metabolite:0x00007fecad986948>

  Mrv1652306172221372D          

 72 74  0  0  1  0            999 V2000
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 63 53  2  0  0  0  0
 63 61  1  0  0  0  0
 64 54  1  0  0  0  0
 64 55  2  0  0  0  0
 64 58  1  0  0  0  0
 64 62  1  0  0  0  0
 65 56  1  0  0  0  0
 65 57  2  0  0  0  0
 65 59  1  0  0  0  0
 65 62  1  0  0  0  0
 66 19  1  0  0  0  0
 66 28  1  0  0  0  0
 25 67  1  6  0  0  0
 26 68  1  6  0  0  0
 30 69  1  1  0  0  0
 31 70  1  1  0  0  0
 32 71  1  6  0  0  0
 36 72  1  6  0  0  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
> <DATABASE_ID>
MMDBc0054911

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCC)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26-,30-,31-,32+,36-/m1/s1

> <INCHI_KEY>
DEHLMTDDPWDRDR-ODUGITAYSA-J

> <FORMULA>
C37H62N7O18P3S

> <MOLECULAR_WEIGHT>
1017.92

> <EXACT_MASS>
1017.310684672

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
100.09517769460888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
1.003445966384193

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891680599903744

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820199127789329

> <JCHEM_PKA_STRONGEST_BASIC>
4.159816760494638

> <JCHEM_POLAR_SURFACE_AREA>
402.1600000000001

> <JCHEM_REFRACTIVITY>
258.0640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecad986948>
Download
PDB for #<Metabolite:0x00007fecad986948>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.037  44.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.919  47.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.839  47.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.371  45.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.705  44.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.038  45.601   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.372  44.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.706  45.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.039  44.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.373  45.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.707  44.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.041  45.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.374  44.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.708  45.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.042  44.831   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.045  45.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.378  44.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.044  44.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.710  45.601   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.709  44.831   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.380  55.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.379  48.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.167  59.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.238  60.973   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.375  45.601   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.714  56.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.711  44.831   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.043  45.601   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.675  61.491   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.151  56.899   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.121  55.755   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.379  45.601   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.082  62.118   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.514  59.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.046  44.831   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.381  58.233   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.379  47.141   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      45.243  63.649   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      26.377  45.601   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      31.712  45.601   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      46.328  61.213   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      44.760  59.055   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      42.268  62.118   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      42.008  59.640   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      18.375  47.141   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      27.711  43.291   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      21.043  47.141   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      43.683  56.738   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      35.713  44.831   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      33.046  43.291   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      39.266  54.362   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      41.327  52.073   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      39.152  52.187   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      37.817  51.967   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      36.277  54.635   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      37.253  50.991   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      34.173  50.991   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      38.380  54.071   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      35.713  49.451   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      39.875  57.913   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      41.441  54.248   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      35.713  52.531   0.000  0.00  0.00           O+0
HETATM   63  P   UNK     0      40.297  53.218   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0      37.047  53.301   0.000  0.00  0.00           P+0
HETATM   65  P   UNK     0      35.713  50.991   0.000  0.00  0.00           P+0
HETATM   66  S   UNK     0      22.376  44.831   0.000  0.00  0.00           S+0
HETATM   67  H   UNK     0      18.375  44.061   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      39.795  54.843   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      42.703  55.461   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      40.801  57.261   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      33.046  46.371   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      42.919  58.313   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   37                                                            
CONECT    3   37                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   25                                                       
CONECT   16   17   27                                                       
CONECT   17   16   40                                                       
CONECT   18   19   39                                                       
CONECT   19   18   66                                                       
CONECT   20   25   28                                                       
CONECT   21   26   58                                                       
CONECT   22   37   59                                                       
CONECT   23   41   42                                                       
CONECT   24   43   44                                                       
CONECT   25   15   20   45   67                                             
CONECT   26   21   31   60   68                                             
CONECT   27   16   39   46                                                  
CONECT   28   20   47   66                                                  
CONECT   29   33   34   43                                                  
CONECT   30   31   36   48   69                                             
CONECT   31   26   30   61   70                                             
CONECT   32   35   37   49   71                                             
CONECT   33   29   38   41                                                  
CONECT   34   29   42   44                                                  
CONECT   35   32   40   50                                                  
CONECT   36   30   44   60   72                                             
CONECT   37    2    3   22   32                                             
CONECT   38   33                                                            
CONECT   39   18   27                                                       
CONECT   40   17   35                                                       
CONECT   41   23   33                                                       
CONECT   42   23   34                                                       
CONECT   43   24   29                                                       
CONECT   44   24   34   36                                                  
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   30                                                            
CONECT   49   32                                                            
CONECT   50   35                                                            
CONECT   51   63                                                            
CONECT   52   63                                                            
CONECT   53   63                                                            
CONECT   54   64                                                            
CONECT   55   64                                                            
CONECT   56   65                                                            
CONECT   57   65                                                            
CONECT   58   21   64                                                       
CONECT   59   22   65                                                       
CONECT   60   26   36                                                       
CONECT   61   31   63                                                       
CONECT   62   64   65                                                       
CONECT   63   51   52   53   61                                             
CONECT   64   54   55   58   62                                             
CONECT   65   56   57   59   62                                             
CONECT   66   19   28                                                       
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

Download
3D PDB for #<Metabolite:0x00007fecad986948>
Download
SMILES for #<Metabolite:0x00007fecad986948>
[H][C@@](O)(CCCCCCCCCCCCC)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
Download
INCHI for #<Metabolite:0x00007fecad986948>
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26-,30-,31-,32+,36-/m1/s1
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Synonyms
ValueSource
(3R)-Hydroxyhexadecanoyl-CoAChEBI
(R)-3-Hydroxyhexadecanoyl-CoA(4-)ChEBI
(R)-3-Hydroxyhexadecanoyl-coenzyme A(4-)ChEBI
(R)-3-Hydroxypalmitoyl-CoAChEBI
(R)-3-Hydroxypalmitoyl-coenzyme A(4-)ChEBI
Molecular FormulaC37H62N7O18P3S
Average Mass1017.92
Monoisotopic Mass1017.310684672
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCCCCCCCC)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
InChI Identifier
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26-,30-,31-,32+,36-/m1/s1
InChI KeyDEHLMTDDPWDRDR-ODUGITAYSA-J