MiMeDB: Showing metabocard for S-hexadecanoyl-4'-phosphopantetheine (MMDBc0056301)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:22:15 UTC

Update Date

2022-08-12 20:09:40 UTC

Metabolite ID

MMDBc0056301

Metabolite Identification

Common Name

S-hexadecanoyl-4'-phosphopantetheine

Description

S-hexadecanoyl-4'-phosphopantetheine(2-) belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Based on a literature review very few articles have been published on S-hexadecanoyl-4'-phosphopantetheine(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222222D          

 40 39  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2703    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8098    9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9848    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    8.3013    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  4  0  0  0
 28 23  2  0  0  0  0
 29 19  1  4  0  0  0
 29 26  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 25 32  1  6  0  0  0
 33 26  1  0  0  0  0
 37 22  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 21  1  0  0  0  0
 39 24  1  0  0  0  0
 25 40  1  6  0  0  0
M  CHG  2  30  -1  33  -1
M  END


  Mrv1652306172222222D          

 40 39  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2703    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8098    9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9848    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    8.3013    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  4  0  0  0
 28 23  2  0  0  0  0
 29 19  1  4  0  0  0
 29 26  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 25 32  1  6  0  0  0
 33 26  1  0  0  0  0
 37 22  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 21  1  0  0  0  0
 39 24  1  0  0  0  0
 25 40  1  6  0  0  0
M  CHG  2  30  -1  33  -1
M  END
> <DATABASE_ID>
MMDBc0056301

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC)C(C)(C)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-2/t25-/m0/s1

> <INCHI_KEY>
JSWBEHRITPIXLC-VWLOTQADSA-L

> <FORMULA>
C27H51N2O8PS

> <MOLECULAR_WEIGHT>
594.75

> <EXACT_MASS>
594.311471942

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.53399380007541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(2-{[2-(hexadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate

> <JCHEM_LOGP>
3.4596153225810866

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3278923556944857

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5893876463604641

> <JCHEM_PKA_STRONGEST_BASIC>
6.234224305065839

> <JCHEM_POLAR_SURFACE_AREA>
174.89999999999998

> <JCHEM_REFRACTIVITY>
177.62950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(2-{[2-(hexadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.385  11.646   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.305  11.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.845  13.186   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.845  11.646   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      38.843  10.106   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      44.177  10.106   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      40.176   7.796   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      48.178   9.336   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      45.511   7.796   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0      48.178  17.036   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      49.718  15.496   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      46.638  15.496   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      48.178  13.956   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      48.178  15.496   0.000  0.00  0.00           P+0
HETATM   39  S   UNK     0      34.842   9.336   0.000  0.00  0.00           S+0
HETATM   40  H   UNK     0      45.511  10.876   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
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   24                                                       
CONECT   18   19   23                                                       
CONECT   19   18   29                                                       
CONECT   20   21   28                                                       
CONECT   21   20   39                                                       
CONECT   22   27   37                                                       
CONECT   23   18   28   30                                                  
CONECT   24   17   31   39                                                  
CONECT   25   26   27   32   40                                             
CONECT   26   25   29   33                                                  
CONECT   27    2    3   22   25                                             
CONECT   28   20   23                                                       
CONECT   29   19   26                                                       
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   38                                                            
CONECT   35   38                                                            
CONECT   36   38                                                            
CONECT   37   22   38                                                       
CONECT   38   34   35   36   37                                             
CONECT   39   21   24                                                       
CONECT   40   25                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

Synonyms

Value	Source
Hexadecanoyl-4'-phosphopantetheine(2-)	ChEBI
Palmitoyl-4'-phosphopantetheine(2-)	ChEBI
S-Hexadecanoyl-4'-phosphopantetheine	ChEBI
S-Palmitoyl-4'-phosphopantetheine(2-)	ChEBI

Molecular Formula

C₂₇H₅₁N₂O₈PS

Average Mass

594.75

Monoisotopic Mass

594.311471942

IUPAC Name

(2R)-N-(2-{[2-(hexadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate

Traditional Name

(2R)-N-(2-{[2-(hexadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC)C(C)(C)COP(O)(O)=O

InChI Identifier

InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-2/t25-/m0/s1

InChI Key

JSWBEHRITPIXLC-VWLOTQADSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Fatty acyl thioester
Monoalkyl phosphate
Secondary alcohol
Thiocarboxylic acid ester
Carbothioic s-ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organopnictogen compound
Alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	3.46	ChemAxon
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	6.23	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	174.9 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	177.63 m³·mol⁻¹	ChemAxon
Polarizability	66.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	2

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58170225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119058173

PDB ID

Not Available

ChEBI ID

132018

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for S-hexadecanoyl-4'-phosphopantetheine (MMDBc0056301)

MOL for #<Metabolite:0x00007fece7f62378>

3D MOL for #<Metabolite:0x00007fece7f62378>

3D SDF for #<Metabolite:0x00007fece7f62378>

3D-SDF for #<Metabolite:0x00007fece7f62378>

PDB for #<Metabolite:0x00007fece7f62378>

3D PDB for #<Metabolite:0x00007fece7f62378>

SMILES for #<Metabolite:0x00007fece7f62378>

INCHI for #<Metabolite:0x00007fece7f62378>

Structure for #<Metabolite:0x00007fece7f62378>

3D Structure for #<Metabolite:0x00007fece7f62378>