Showing metabocard for (3S)-hydroxytetradecanoyl-CoA (MMDBc0054935)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:38:07 UTC
Update Date2022-08-12 20:09:09 UTC
Metabolite IDMMDBc0054935
Metabolite Identification
Common Name(3S)-hydroxytetradecanoyl-CoA
Description(S)-3-hydroxytetradecanoyl-CoA(4-) belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (S)-3-hydroxytetradecanoyl-CoA(4-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca3961198>


  Mrv1652306172221382D          

 70 72  0  0  1  0            999 V2000
   -0.0254   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2324   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5824   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   22.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
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3D MOL for #<Metabolite:0x00007feca3961198>

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3D SDF for #<Metabolite:0x00007feca3961198>

  Mrv1652306172221382D          

 70 72  0  0  1  0            999 V2000
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   17.2324   23.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 69  1  6  0  0  0
 34 70  1  6  0  0  0
M  CHG  4  44  -1  48  -1  49  -1  50  -1
M  END
> <DATABASE_ID>
MMDBc0054935

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CCCCCCCCCCC)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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1

> <INCHI_KEY>
OXBHKMHNDGRDCZ-STLSENOWSA-J

> <FORMULA>
C35H58N7O18P3S

> <MOLECULAR_WEIGHT>
989.86

> <EXACT_MASS>
989.279384543

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
95.28726555645889

> <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-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
0.11430863638419096

> <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>
248.86200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <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-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007feca3961198>
Download
PDB for #<Metabolite:0x00007feca3961198>
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      -0.047  42.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.167  44.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.087  44.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.286  43.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.620  42.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.954  43.164   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.287  42.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.621  43.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.955  42.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.288  43.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.622  42.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.956  43.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.289  42.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.292  43.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.626  42.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.291  42.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.958  43.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.957  42.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.628  53.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.627  46.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.415  57.244   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.486  58.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.623  43.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.962  53.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.959  42.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.290  43.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.923  59.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.399  54.462   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.369  53.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.627  43.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.330  59.681   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.762  57.523   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.293  42.394   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.629  55.796   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.627  44.704   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      41.491  61.213   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      22.625  43.164   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      27.960  43.164   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      42.576  58.776   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      41.008  56.618   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      38.516  59.681   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      38.256  57.203   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      14.623  44.704   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      23.959  40.854   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      17.290  44.704   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      39.931  54.301   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      31.961  42.394   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      29.293  40.854   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      35.514  51.926   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      37.575  49.637   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      35.400  49.751   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      34.064  49.531   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      32.524  52.198   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      33.501  48.554   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      30.421  48.554   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      34.628  51.634   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      31.961  47.014   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      36.123  55.476   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      37.689  51.812   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      31.961  50.094   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      36.544  50.781   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      33.294  50.864   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0      31.961  48.554   0.000  0.00  0.00           P+0
HETATM   64  S   UNK     0      18.624  42.394   0.000  0.00  0.00           S+0
HETATM   65  H   UNK     0      14.623  41.624   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      36.042  52.406   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      38.951  53.025   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      37.049  54.824   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      29.293  43.934   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      39.167  55.877   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
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   23                                                       
CONECT   14   15   25                                                       
CONECT   15   14   38                                                       
CONECT   16   17   37                                                       
CONECT   17   16   64                                                       
CONECT   18   23   26                                                       
CONECT   19   24   56                                                       
CONECT   20   35   57                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   18   43   65                                             
CONECT   24   19   29   58   66                                             
CONECT   25   14   37   44                                                  
CONECT   26   18   45   64                                                  
CONECT   27   31   32   41                                                  
CONECT   28   29   34   46   67                                             
CONECT   29   24   28   59   68                                             
CONECT   30   33   35   47   69                                             
CONECT   31   27   36   39                                                  
CONECT   32   27   40   42                                                  
CONECT   33   30   38   48                                                  
CONECT   34   28   42   58   70                                             
CONECT   35    2    3   20   30                                             
CONECT   36   31                                                            
CONECT   37   16   25                                                       
CONECT   38   15   33                                                       
CONECT   39   21   31                                                       
CONECT   40   21   32                                                       
CONECT   41   22   27                                                       
CONECT   42   22   32   34                                                  
CONECT   43   23                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   28                                                            
CONECT   47   30                                                            
CONECT   48   33                                                            
CONECT   49   61                                                            
CONECT   50   61                                                            
CONECT   51   61                                                            
CONECT   52   62                                                            
CONECT   53   62                                                            
CONECT   54   63                                                            
CONECT   55   63                                                            
CONECT   56   19   62                                                       
CONECT   57   20   63                                                       
CONECT   58   24   34                                                       
CONECT   59   29   61                                                       
CONECT   60   62   63                                                       
CONECT   61   49   50   51   59                                             
CONECT   62   52   53   56   60                                             
CONECT   63   54   55   57   60                                             
CONECT   64   17   26                                                       
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

Download
3D PDB for #<Metabolite:0x00007feca3961198>
Download
SMILES for #<Metabolite:0x00007feca3961198>
[H][C@](O)(CCCCCCCCCCC)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:0x00007feca3961198>
InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1
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Synonyms
ValueSource
(3S)-Hydroxytetradecanoyl-CoAChEBI
Molecular FormulaC35H58N7O18P3S
Average Mass989.86
Monoisotopic Mass989.279384543
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-{[(3S)-3-hydroxytetradecanoyl]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-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CCCCCCCCCCC)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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1
InChI KeyOXBHKMHNDGRDCZ-STLSENOWSA-J