Showing metabocard for (9Z)-hexadecenoyl-CoA (MMDBc0055005)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:39:42 UTC
Update Date2022-08-12 20:09:11 UTC
Metabolite IDMMDBc0055005
Metabolite Identification
Common Name(9Z)-hexadecenoyl-CoA
Descriptionpalmitoleoyl-CoA(4-), also known as (9Z)-hexadecenoyl-CoA or 16:1-delta9-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 a small amount of articles have been published on palmitoleoyl-CoA(4-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf000dbd0>


  Mrv1652306172221392D          

 72 74  0  0  1  0            999 V2000
   -8.3543   19.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   14.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
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3D MOL for #<Metabolite:0x00007fecf000dbd0>

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3D SDF for #<Metabolite:0x00007fecf000dbd0>

  Mrv1652306172221392D          

 72 74  0  0  1  0            999 V2000
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 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 60  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 57  1  0  0  0  0
 63 61  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 58  1  0  0  0  0
 64 61  1  0  0  0  0
 65 21  1  0  0  0  0
 65 28  1  0  0  0  0
 66  9  1  0  0  0  0
 67 10  1  0  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  45  -1  49  -1  50  -1  51  -1
M  END
> <DATABASE_ID>
MMDBc0055005

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1

> <INCHI_KEY>
QBYOCCWNZAOZTL-MDMKAECGSA-J

> <FORMULA>
C37H60N7O17P3S

> <MOLECULAR_WEIGHT>
999.9

> <EXACT_MASS>
999.300119988

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8634453259701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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)-N-[2-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
0.49865842963956714

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961048

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819156882648989

> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740966

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
257.66510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <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]-N-[2-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecf000dbd0>
Download
PDB for #<Metabolite:0x00007fecf000dbd0>
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     -15.595  36.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.765  26.716   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.437  28.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.082  36.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.578  34.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.066  34.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.562  32.963   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.050  32.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.546  31.217   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.033  30.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.025  32.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.529  33.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.521  34.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.025  36.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.017  37.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.505  37.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  35.582   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.560  30.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.065  28.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.032  32.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.472  33.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.171  31.508   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.609  28.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.721  29.487   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.841  33.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.683  31.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.048  30.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.489  35.291   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.023  32.487   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.865  30.013   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.336  29.822   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.593  26.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.496  32.039   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.898  31.434   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.081  26.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.156  31.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.601  27.724   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      27.621  33.091   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       1.544  31.799   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       5.577  28.306   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      26.845  30.539   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      24.248  29.934   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      24.369  33.881   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      22.550  32.178   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       1.040  29.179   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      -1.480  36.455   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.917  28.888   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.097  25.105   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.073  25.687   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      17.023  29.984   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      17.082  26.904   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      15.513  28.414   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.359  29.122   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.941  32.147   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.294  28.753   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.966  30.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.163  30.344   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.122  28.597   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      19.807  32.269   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.592  28.474   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      13.138  30.926   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      17.053  28.444   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0      14.650  30.635   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0      12.130  29.761   0.000  0.00  0.00           P+0
HETATM   65  S   UNK     0      -1.984  33.836   0.000  0.00  0.00           S+0
HETATM   66  H   UNK     0     -10.554  30.052   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.529  29.470   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      17.737  30.001   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      20.341  28.565   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      20.080  31.170   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.089  28.015   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      22.371  30.579   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   66                                                  
CONECT   10    9   11   67                                                  
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   28                                                       
CONECT   18   19   27                                                       
CONECT   19   18   40                                                       
CONECT   20   21   39                                                       
CONECT   21   20   65                                                       
CONECT   22   26   57                                                       
CONECT   23   37   58                                                       
CONECT   24   41   42                                                       
CONECT   25   43   44                                                       
CONECT   26   22   31   59   68                                             
CONECT   27   18   39   45                                                  
CONECT   28   17   46   65                                                  
CONECT   29   33   34   43                                                  
CONECT   30   31   36   47   69                                             
CONECT   31   26   30   60   70                                             
CONECT   32   35   37   48   71                                             
CONECT   33   29   38   41                                                  
CONECT   34   29   42   44                                                  
CONECT   35   32   40   49                                                  
CONECT   36   30   44   59   72                                             
CONECT   37    2    3   23   32                                             
CONECT   38   33                                                            
CONECT   39   20   27                                                       
CONECT   40   19   35                                                       
CONECT   41   24   33                                                       
CONECT   42   24   34                                                       
CONECT   43   25   29                                                       
CONECT   44   25   34   36                                                  
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   30                                                            
CONECT   48   32                                                            
CONECT   49   35                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   64                                                            
CONECT   56   64                                                            
CONECT   57   22   63                                                       
CONECT   58   23   64                                                       
CONECT   59   26   36                                                       
CONECT   60   31   62                                                       
CONECT   61   63   64                                                       
CONECT   62   50   51   52   60                                             
CONECT   63   53   54   57   61                                             
CONECT   64   55   56   58   61                                             
CONECT   65   21   28                                                       
CONECT   66    9                                                            
CONECT   67   10                                                            
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:0x00007fecf000dbd0>
Download
SMILES for #<Metabolite:0x00007fecf000dbd0>
[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=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:0x00007fecf000dbd0>
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1
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Synonyms
ValueSource
(9Z)-Hexadecenoyl-CoAChEBI
(Z)-Hexadec-9-enoyl-CoA tetraanionChEBI
(Z)-Hexadec-9-enoyl-CoA(4-)ChEBI
(Z)-Hexadec-9-enoyl-coenzyme A tetraanionChEBI
(Z)-Hexadec-9-enoyl-coenzyme A(4-)ChEBI
16:1-delta9-CoA(4-)ChEBI
9Z-Hexadecenoyl-CoA(4-)ChEBI
cis-9-Hexadecenoyl-CoA(4-)ChEBI
Palmitoleoyl-coenzyme A(4-)ChEBI
Palmitoleyl-CoA tetraanionChEBI
16:1-Δ9-CoA(4-)Generator
Molecular FormulaC37H60N7O17P3S
Average Mass999.9
Monoisotopic Mass999.300119988
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)-N-[2-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-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]-N-[2-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1
InChI KeyQBYOCCWNZAOZTL-MDMKAECGSA-J