MiMeDB: Showing metabocard for S-(9Z-octadecenoyl)-4'-phosphopantetheine (MMDBc0056297)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:22:06 UTC

Update Date

2022-08-12 20:09:40 UTC

Metabolite ID

MMDBc0056297

Metabolite Identification

Common Name

S-(9Z-octadecenoyl)-4'-phosphopantetheine

Description

CHEBI:156553 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 CHEBI:156553.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222222D          

 44 43  0  0  1  0            999 V2000
   -1.4802    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2710    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6355    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9855    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    6.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    6.1579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    3.6829    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  2  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  4  0  0  0
 30 25  2  0  0  0  0
 31 21  1  4  0  0  0
 31 28  2  0  0  0  0
 32 25  1  0  0  0  0
 33 26  2  0  0  0  0
 27 34  1  6  0  0  0
 35 28  1  0  0  0  0
 39 24  1  0  0  0  0
 40 36  1  0  0  0  0
 40 37  1  0  0  0  0
 40 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
 42 11  1  0  0  0  0
 43 12  1  0  0  0  0
 27 44  1  6  0  0  0
M  CHG  2  32  -1  35  -1
M  END


  Mrv1652306172222222D          

 44 43  0  0  1  0            999 V2000
   -1.4802    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2710    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6355    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9855    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    6.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    6.1579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    3.6829    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  2  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  4  0  0  0
 30 25  2  0  0  0  0
 31 21  1  4  0  0  0
 31 28  2  0  0  0  0
 32 25  1  0  0  0  0
 33 26  2  0  0  0  0
 27 34  1  6  0  0  0
 35 28  1  0  0  0  0
 39 24  1  0  0  0  0
 40 36  1  0  0  0  0
 40 37  1  0  0  0  0
 40 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
 42 11  1  0  0  0  0
 43 12  1  0  0  0  0
 27 44  1  6  0  0  0
M  CHG  2  32  -1  35  -1
M  END
> <DATABASE_ID>
MMDBc0056297

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-2/b12-11-/t27-/m0/s1

> <INCHI_KEY>
AINKKKUPSQZPIP-VMAVNYORSA-L

> <FORMULA>
C29H53N2O8PS

> <MOLECULAR_WEIGHT>
620.78

> <EXACT_MASS>
620.327122006

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.21974506048369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-4-(phosphonooxy)butanecarboximidate

> <JCHEM_LOGP>
3.986830995914421

> <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>
6.234224305065838

> <JCHEM_POLAR_SURFACE_AREA>
174.89999999999998

> <JCHEM_REFRACTIVITY>
187.9481

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-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      -2.763   3.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.453   7.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.373   7.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.429   3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.096   3.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.238   3.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.572   3.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.905   3.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.239   3.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.573   3.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.912   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.913   9.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.913   6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.579   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.913   7.645   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      23.910   6.105   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      29.245   6.105   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      25.244   3.795   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      33.246   5.335   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      30.579   3.795   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      34.786  11.495   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      31.706  11.495   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      33.246  13.035   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      33.246   9.955   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      33.246  11.495   0.000  0.00  0.00           P+0
HETATM   41  S   UNK     0      19.909   5.335   0.000  0.00  0.00           S+0
HETATM   42  H   UNK     0       5.239   6.105   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.906   7.645   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      30.579   6.875   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
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   42                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   26                                                       
CONECT   20   21   25                                                       
CONECT   21   20   31                                                       
CONECT   22   23   30                                                       
CONECT   23   22   41                                                       
CONECT   24   29   39                                                       
CONECT   25   20   30   32                                                  
CONECT   26   19   33   41                                                  
CONECT   27   28   29   34   44                                             
CONECT   28   27   31   35                                                  
CONECT   29    2    3   24   27                                             
CONECT   30   22   25                                                       
CONECT   31   21   28                                                       
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   40                                                            
CONECT   37   40                                                            
CONECT   38   40                                                            
CONECT   39   24   40                                                       
CONECT   40   36   37   38   39                                             
CONECT   41   23   26                                                       
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   27                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₅₃N₂O₈PS

Average Mass

620.78

Monoisotopic Mass

620.327122006

IUPAC Name

(2R)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-4-(phosphonooxy)butanecarboximidate

Traditional Name

(2R)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z)-octadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-4-(phosphonooxy)butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(O)=O

InChI Identifier

InChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-2/b12-11-/t27-/m0/s1

InChI Key

AINKKKUPSQZPIP-VMAVNYORSA-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

Monoalkyl phosphate
Fatty acyl thioester
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	3.99	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	27	ChemAxon
Refractivity	187.95 m³·mol⁻¹	ChemAxon
Polarizability	69.22 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

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154824090

PDB ID

Not Available

ChEBI ID

Not Available

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-(9Z-octadecenoyl)-4'-phosphopantetheine (MMDBc0056297)

MOL for #<Metabolite:0x00005634c284e160>

3D MOL for #<Metabolite:0x00005634c284e160>

3D SDF for #<Metabolite:0x00005634c284e160>

3D-SDF for #<Metabolite:0x00005634c284e160>

PDB for #<Metabolite:0x00005634c284e160>

3D PDB for #<Metabolite:0x00005634c284e160>

SMILES for #<Metabolite:0x00005634c284e160>

INCHI for #<Metabolite:0x00005634c284e160>

Structure for #<Metabolite:0x00005634c284e160>

3D Structure for #<Metabolite:0x00005634c284e160>