MiMeDB: Showing metabocard for Palmityl-CoA (MMDBc0029621)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:34:54 UTC

Update Date

2022-08-31 14:05:25 UTC

Metabolite ID

MMDBc0029621

Metabolite Identification

Common Name

Palmityl-CoA

Description

Palmityl-CoA is fatty acid coenzyme derivative which plays a key role in fatty acid oxidation and biosynthesis.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219042D          

 65 67  0  0  1  0            999 V2000
   -0.3738    2.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8146    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    0.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8146    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    3.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    1.1838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8069    0.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4789   -0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    3.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    4.6690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    0.8762    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    0.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1059    0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -2.5468    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1527   -2.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2780   -1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -2.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -3.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -2.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -3.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -2.5312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7103    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8559    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END


  Mrv0541 02231219042D          

 65 67  0  0  1  0            999 V2000
   -0.3738    2.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8146    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    0.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8146    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    3.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    1.1838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8069    0.3972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4789   -0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2477    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2882   -3.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527   -2.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2890   -3.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1433   -2.5312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8559   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9977    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  6 12  1  6  0  0  0
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 10 15  1  1  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029621

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C37H66N7O17P3S/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/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32?,36-/m1/s1

> <INCHI_KEY>
MNBKLUUYKPBKDU-TZIIWEFPSA-N

> <FORMULA>
C37H66N7O17P3S

> <MOLECULAR_WEIGHT>
1005.943

> <EXACT_MASS>
1005.344873947

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
100.18684951322862

> <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-[({[({3-[(2-{[2-(hexadecanoylsulfanyl)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>
2.35

> <JCHEM_LOGP>
-0.4952823779663507

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
236.64790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.698   4.856   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.337   2.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.387   4.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.691   6.411   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.602   3.104   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.803   0.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.387   6.411   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.732   4.070   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -2.035   7.196   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.860   2.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.373   0.741   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.894  -0.502   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.732   7.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.062   4.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.299   2.661   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.158  -0.363   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -6.062   6.411   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -4.739   8.715   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -7.400   1.665   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -5.793  -0.356   0.000  0.00  0.00           P+0
HETATM   21  P   UNK     0      -9.857   1.636   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -5.772   1.207   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.174  -0.342   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.808  -1.897   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.857  -1.621   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.878   3.140   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.398   1.665   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -9.849  -4.754   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -8.287  -4.754   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.871  -6.571   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.485  -4.761   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.920  -3.954   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.590  -4.725   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.252  -3.954   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.561  -6.273   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.648  -3.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.922  -4.725   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.252  -2.421   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -1.592  -3.954   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -2.922  -6.266   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.262  -4.725   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.076  -3.954   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.406  -4.725   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       3.736  -3.954   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       2.406  -6.266   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.067  -4.725   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.397  -3.954   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       7.734  -4.725   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       9.064  -3.954   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.395  -4.725   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.064  -2.413   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.725  -3.954   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.725  -2.413   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.062  -1.650   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.062  -0.109   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.393   0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.393   2.195   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.062   2.966   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.062   4.507   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.725   5.270   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.395   4.507   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.064   5.270   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.734   4.507   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.397   5.270   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.067   4.507   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11   12                                                  
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   11                                                  
CONECT   11    6   16   10                                                  
CONECT   12    6                                                            
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   11   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21                                                       
CONECT   20   16   22   23   24                                             
CONECT   21   19   25   26   27                                             
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   21   28                                                       
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

Synonyms

Value	Source
Hexadecanoyl CoA	HMDB
Hexadecanoyl coenzyme A	HMDB
Palmitoyl CoA	HMDB
Palmitoyl coenzyme A	HMDB
Palmitoyl-CoA	HMDB
Palmitoyl-coenzyme A	HMDB
Palmityl-coenzyme A	HMDB
S-Hexadecanoate	HMDB
S-Hexadecanoate CoA	HMDB
S-Hexadecanoate coenzyme A	HMDB
S-Hexadecanoic acid	HMDB
S-Palmitoylcoenzyme A	HMDB
CoA, Palmitoyl	HMDB
CoA, Hexadecanoyl	HMDB
coenzyme A, Palmitoyl	HMDB
Palmityl CoA	HMDB
CoA, Palmityl	HMDB

Molecular Formula

C₃₇H₆₆N₇O₁₇P₃S

Average Mass

1005.943

Monoisotopic Mass

1005.344873947

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

1763-10-6

SMILES

CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C37H66N7O17P3S/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/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32?,36-/m1/s1

InChI Key

MNBKLUUYKPBKDU-TZIIWEFPSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C00154 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.74 g/L	ALOGPS
logP	2.35	ALOGPS
logP	-0.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	236.65 m³·mol⁻¹	ChemAxon
Polarizability	100.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2902100202-8995491c4408cb9cd2dd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0923300000-25204cd16c15043e7553	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900100100-10cdb45f6d139ab32fe0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fa9-9882342503-dc9f6ae4b03147f90b41	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0040-3921201001-8e28a440bd4fa5cf4e70	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-e25d7582c34ed6bb66cf	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000157	3-Oxooctadecanoyl-CoA	Palmityl-CoA	acetyl-CoA acyltransferase 1	VMH	1679347
MMDBr0000198	Palmityl-CoA	Hydrogen peroxide	acyl-CoA oxidase 1, palmitoyl	VMH	7876265 8159712
MMDBr0000412	L-Carnitine	L-Palmitoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1988962
MMDBr0000413	L-Palmitoylcarnitine	L-Carnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1528846 1988962
MMDBr0000646	Palmityl-CoA	Palmitoleyl-CoA	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	14967823
MMDBr0001102	Palmitic acid	Palmityl-CoA	Not Available	VMH	1531127
MMDBr0001150	Palmityl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001151	Palmityl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001152	Palmityl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001156	Stearoyl-CoA	Palmityl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344 3035565
MMDBr0001157	Stearoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001194	Malonyl-CoA	Palmityl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001195	Malonyl-CoA	Stearoyl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001890	Pantetheine 4'-phosphate	Palmityl-CoA	Not Available	VMH; KEGG	30371894
MMDBr0001963	Palmityl-CoA	Cysteamine	Not Available	VMH; KEGG	30371894
MMDBr0002028	Palmityl-CoA	Palmitic acid	acyl-CoA thioesterase 2	VMH; KEGG	30371894
MMDBr0002123	Palmityl-CoA	3-Dehydrosphinganine	serine palmitoyltransferase, long chain base subunit 1	VMH; KEGG	30371894
MMDBr0002506	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002507	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	acyl-CoA dehydrogenase, long chain	VMH	17603022 1774065 3597357 6240978 7876265
MMDBr0002508	Palmitic acid	Palmityl-CoA	Not Available	VMH; KEGG	30371894
MMDBr0002555	L-Carnitine	L-Palmitoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1735445 1988962 2355017 6361812 7892212
MMDBr0002556	L-Carnitine	L-Palmitoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1735445 1988962 2355017 6361812 7892212
MMDBr0002607	Palmityl-CoA	Pantetheine 4'-phosphate	Not Available	VMH	13163064 15105273 15659606
MMDBr0002608	Palmityl-CoA	Pantetheine 4'-phosphate	pantothenate kinase 1	VMH; KEGG	30371894
MMDBr0002609	D-Pantothenoyl-L-cysteine	Palmityl-CoA	Not Available	VMH	13163064
MMDBr0002871	Cholesterol	CE(16:0)	sterol O-acyltransferase 1	VMH	2760547 7822296 9242919
MMDBr0002890	Glycerol 3-phosphate	1-hexadecanoyl-sn-glycerol 3-phosphate	1-acylglycerol-3-phosphate O-acyltransferase 6	VMH	12573444 17170135 17389595
MMDBr0003864	Malonyl-CoA	3-Oxooctadecanoyl-CoA	cathepsin A	VMH	10479480
MMDBr0003865	Malonyl-CoA	3-Oxooctadecanoyl-CoA	ELOVL fatty acid elongase 1	VMH	10479480
MMDBr0005250	Palmityl-CoA	Tetradecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005251	Palmityl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	11411544 7876265 HMDB01521
MMDBr0005252	Palmityl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	9510849 10657369
MMDBr0005506	Pantetheine 4'-phosphate	Palmityl-CoA	Not Available	VMH; KEGG	30371894
MMDBr0005732	Palmityl-CoA	Palmitic acid	Not Available	VMH	30371894
MMDBr0006761	L-Palmitoylcarnitine	L-Carnitine	Not Available	VMH	30371894
MMDBr0007697	(2E)-Hexadecenoyl-CoA	Palmityl-CoA	Not Available	VMH	30371894
MMDBr0007803	Palmitic acid	Palmityl-CoA	Not Available	VMH; KEGG	30371894
MMDBr0009364	Palmityl-CoA	1-Hexadecanol	fatty acyl-CoA reductase 1	VMH	30371894
MMDBr0009365	Dihydroxyacetone phosphate	1-palmitoylglycerone 3-phosphate	glyceronephosphate O-acyltransferase	VMH	30371894
MMDBr0009668	Malonyl-CoA	3-Oxooctadecanoyl-CoA	ELOVL fatty acid elongase 1	VMH	30371894
MMDBr0009688	Palmityl-CoA	Palmitoleyl-CoA	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009689	Palmityl-CoA	7Z-Hexadecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0010051	3-Oxooctadecanoyl-CoA	Palmityl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010052	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010399	Palmityl-CoA	11-Cis-Retinyl-Palmitate	acyl-CoA wax alcohol acyltransferase 1	VMH; KEGG	30371894
MMDBr0010949	Palmityl-CoA	Palmitic acid	Not Available	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	170	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human stool; Human appendix biopsy; Human ; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Firmicutes	276	Human feces; Human ; Pig ; Cattle ; Human pleural fluid plaque; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	110	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001338

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022562

KNApSAcK ID

Not Available

Chemspider ID

14902

KEGG Compound ID

C00154

BioCyc ID

Not Available

BiGG ID

34063

Wikipedia Link

Not Available

METLIN ID

6172

PubChem Compound

15667

PDB ID

Not Available

ChEBI ID

15525

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Stanczak H, Stanczak JJ, Singh I: Chromosomal localization of the human gene for palmitoyl-CoA ligase (FACL1). Cytogenet Cell Genet. 1992;59(1):17-9. doi: 10.1159/000133189. [PubMed:1531127 ]
Bout A, Franse MM, Collins J, Blonden L, Tager JM, Benne R: Characterization of the gene encoding human peroxisomal 3-oxoacyl-CoA thiolase (ACAA). No large DNA rearrangement in a thiolase-deficient patient. Biochim Biophys Acta. 1991 Aug 27;1090(1):43-51. doi: 10.1016/0167-4781(91)90035-k. [PubMed:1679347 ]
Finocchiaro G, Taroni F, Rocchi M, Martin AL, Colombo I, Tarelli GT, DiDonato S: cDNA cloning, sequence analysis, and chromosomal localization of the gene for human carnitine palmitoyltransferase. Proc Natl Acad Sci U S A. 1991 Jan 15;88(2):661-5. doi: 10.1073/pnas.88.2.661. [PubMed:1988962 ]
Steinberg SJ, Wang SJ, McGuinness MC, Watkins PA: Human liver-specific very-long-chain acyl-coenzyme A synthetase: cDNA cloning and characterization of a second enzymatically active protein. Mol Genet Metab. 1999 Sep;68(1):32-42. doi: 10.1006/mgme.1999.2883. [PubMed:10479480 ]
Miinalainen IJ, Chen ZJ, Torkko JM, Pirila PL, Sormunen RT, Bergmann U, Qin YM, Hiltunen JK: Characterization of 2-enoyl thioester reductase from mammals. An ortholog of YBR026p/MRF1'p of the yeast mitochondrial fatty acid synthesis type II. J Biol Chem. 2003 May 30;278(22):20154-61. doi: 10.1074/jbc.M302851200. Epub 2003 Mar 24. [PubMed:12654921 ]
HOAGLAND MB, NOVELLI GD: Biosynthesis of coenzyme A from phospho-pantetheine and of pantetheine from pantothenate. J Biol Chem. 1954 Apr;207(2):767-73. [PubMed:13163064 ]
Wang Y, Kurdi-Haidar B, Oram JF: LXR-mediated activation of macrophage stearoyl-CoA desaturase generates unsaturated fatty acids that destabilize ABCA1. J Lipid Res. 2004 May;45(5):972-80. doi: 10.1194/jlr.M400011-JLR200. Epub 2004 Feb 16. [PubMed:14967823 ]
Pauli-Magnus C, Stieger B, Meier Y, Kullak-Ublick GA, Meier PJ: Enterohepatic transport of bile salts and genetics of cholestasis. J Hepatol. 2005 Aug;43(2):342-57. doi: 10.1016/j.jhep.2005.03.017. [PubMed:15975683 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Palmityl-CoA (MMDBc0029621)

MOL for #<Metabolite:0x00007fece40bfda0>

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3D-SDF for #<Metabolite:0x00007fece40bfda0>

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Structure for #<Metabolite:0x00007fece40bfda0>

3D Structure for #<Metabolite:0x00007fece40bfda0>