Showing metabocard for (3R)-hydroxyoctadecanoyl-CoA (MMDBc0054913)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:37:43 UTC
Update Date2022-08-12 20:09:08 UTC
Metabolite IDMMDBc0054913
Metabolite Identification
Common Name(3R)-hydroxyoctadecanoyl-CoA
Description(R)-3-hydroxystearoyl-CoA(4-), also known as (3R)-hydroxyoctadecanoyl-CoA or (R)-3-OH-C18:0-CoA(4-), 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-hydroxystearoyl-CoA(4-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecac3e5508>


  Mrv1652306172221372D          

 74 76  0  0  1  0            999 V2000
    1.1370   25.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2527   26.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
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3D MOL for #<Metabolite:0x00007fecac3e5508>

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3D SDF for #<Metabolite:0x00007fecac3e5508>

  Mrv1652306172221372D          

 74 76  0  0  1  0            999 V2000
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 45 26  2  0  0  0  0
 45 31  1  0  0  0  0
 46 26  1  0  0  0  0
 46 36  1  0  0  0  0
 38 46  1  1  0  0  0
 27 47  1  6  0  0  0
 48 29  1  0  0  0  0
 49 30  2  0  0  0  0
 32 50  1  6  0  0  0
 34 51  1  6  0  0  0
 52 37  1  0  0  0  0
 60 23  1  0  0  0  0
 61 24  1  0  0  0  0
 62 28  1  0  0  0  0
 62 38  1  0  0  0  0
 33 63  1  1  0  0  0
 65 53  1  0  0  0  0
 65 54  1  0  0  0  0
 65 55  2  0  0  0  0
 65 63  1  0  0  0  0
 66 56  1  0  0  0  0
 66 57  2  0  0  0  0
 66 60  1  0  0  0  0
 66 64  1  0  0  0  0
 67 58  1  0  0  0  0
 67 59  2  0  0  0  0
 67 61  1  0  0  0  0
 67 64  1  0  0  0  0
 68 21  1  0  0  0  0
 68 30  1  0  0  0  0
 27 69  1  6  0  0  0
 28 70  1  6  0  0  0
 32 71  1  1  0  0  0
 33 72  1  1  0  0  0
 34 73  1  6  0  0  0
 38 74  1  6  0  0  0
M  CHG  4  48  -1  52  -1  53  -1  54  -1
M  END
> <DATABASE_ID>
MMDBc0054913

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCCC)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/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
WZMAIEGYXCOYSH-MKPUJKMASA-J

> <FORMULA>
C39H66N7O18P3S

> <MOLECULAR_WEIGHT>
1045.97

> <EXACT_MASS>
1045.341984801

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
104.3901035095551

> <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-hydroxyoctadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
1.8925832963841938

> <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>
267.2660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <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-hydroxyoctadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecac3e5508>
Download
PDB for #<Metabolite:0x00007fecac3e5508>
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       2.122  47.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.672  49.578   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.592  49.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.456  48.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.790  47.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.123  48.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.457  47.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.791  48.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.124  47.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.458  48.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.792  47.268   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.125  48.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.459  47.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.793  48.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.126  47.268   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.460  48.038   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.794  47.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.797  48.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.131  47.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.796  47.268   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.462  48.038   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.461  47.268   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.133  58.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.132  51.118   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.919  62.118   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.990  63.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.128  48.038   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.466  58.818   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.463  47.268   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.795  48.038   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.427  63.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.904  59.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      44.873  58.191   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.132  48.038   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.834  64.555   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.266  62.397   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.798  47.268   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.134  60.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.132  49.578   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      48.995  66.086   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      30.130  48.038   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      35.464  48.038   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      50.080  63.649   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      48.512  61.491   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      46.021  64.555   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      45.760  62.076   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      22.128  49.578   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      31.463  45.728   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      24.795  49.578   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      47.435  59.175   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      39.465  47.268   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      36.798  45.728   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      43.019  56.799   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      45.079  54.510   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      42.905  54.624   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      41.569  54.404   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      40.029  57.072   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      41.005  53.428   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      37.925  53.428   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      42.133  56.508   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      39.465  51.888   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      43.627  60.349   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      45.193  56.685   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      39.465  54.968   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0      44.049  55.655   0.000  0.00  0.00           P+0
HETATM   66  P   UNK     0      40.799  55.738   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      39.465  53.428   0.000  0.00  0.00           P+0
HETATM   68  S   UNK     0      26.129  47.268   0.000  0.00  0.00           S+0
HETATM   69  H   UNK     0      22.128  46.498   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      43.547  57.280   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      46.456  57.898   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      44.553  59.698   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      36.798  48.808   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      46.672  60.750   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   39                                                            
CONECT    3   39                                                            
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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   27                                                       
CONECT   18   19   29                                                       
CONECT   19   18   42                                                       
CONECT   20   21   41                                                       
CONECT   21   20   68                                                       
CONECT   22   27   30                                                       
CONECT   23   28   60                                                       
CONECT   24   39   61                                                       
CONECT   25   43   44                                                       
CONECT   26   45   46                                                       
CONECT   27   17   22   47   69                                             
CONECT   28   23   33   62   70                                             
CONECT   29   18   41   48                                                  
CONECT   30   22   49   68                                                  
CONECT   31   35   36   45                                                  
CONECT   32   33   38   50   71                                             
CONECT   33   28   32   63   72                                             
CONECT   34   37   39   51   73                                             
CONECT   35   31   40   43                                                  
CONECT   36   31   44   46                                                  
CONECT   37   34   42   52                                                  
CONECT   38   32   46   62   74                                             
CONECT   39    2    3   24   34                                             
CONECT   40   35                                                            
CONECT   41   20   29                                                       
CONECT   42   19   37                                                       
CONECT   43   25   35                                                       
CONECT   44   25   36                                                       
CONECT   45   26   31                                                       
CONECT   46   26   36   38                                                  
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   32                                                            
CONECT   51   34                                                            
CONECT   52   37                                                            
CONECT   53   65                                                            
CONECT   54   65                                                            
CONECT   55   65                                                            
CONECT   56   66                                                            
CONECT   57   66                                                            
CONECT   58   67                                                            
CONECT   59   67                                                            
CONECT   60   23   66                                                       
CONECT   61   24   67                                                       
CONECT   62   28   38                                                       
CONECT   63   33   65                                                       
CONECT   64   66   67                                                       
CONECT   65   53   54   55   63                                             
CONECT   66   56   57   60   64                                             
CONECT   67   58   59   61   64                                             
CONECT   68   21   30                                                       
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   38                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

Download
3D PDB for #<Metabolite:0x00007fecac3e5508>
Download
SMILES for #<Metabolite:0x00007fecac3e5508>
[H][C@@](O)(CCCCCCCCCCCCCCC)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:0x00007fecac3e5508>
InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28-,32-,33-,34+,38-/m1/s1
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Synonyms
ValueSource
(3R)-Hydroxyoctadecanoyl-CoAChEBI
(R)-3-Hydroxyoctadecanoyl-CoA(4-)ChEBI
(R)-3-Hydroxyoctadecanoyl-coenzyme A(4-)ChEBI
(R)-3-Hydroxystearoyl-coenzyme A(4-)ChEBI
(R)-3-OH-C18:0-CoA(4-)ChEBI
Molecular FormulaC39H66N7O18P3S
Average Mass1045.97
Monoisotopic Mass1045.341984801
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-hydroxyoctadecanoyl]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-hydroxyoctadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCCCCCCCCCC)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/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28-,32-,33-,34+,38-/m1/s1
InChI KeyWZMAIEGYXCOYSH-MKPUJKMASA-J