Showing metabocard for S-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-4'-phosphopantetheine (MMDBc0056296)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:22:04 UTC
Update Date2025-10-07 16:09:43 UTC
Metabolite IDMMDBc0056296
Metabolite Identification
Common NameS-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-4'-phosphopantetheine
DescriptionS-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-4'-phosphopantetheine is a phosphopantetheine derivative, which falls under the class of lipid metabolites. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and functions.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005615373c7768>


  Mrv1652306172222222D          

 52 51  0  0  1  0            999 V2000
    3.5552    5.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    5.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    4.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    4.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2254    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3146    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4667    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8464    2.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3063    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4962    1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3570    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909   -0.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027    1.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7367    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468    0.7796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1164    1.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
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 41 26  1  0  0  0  0
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 43 28  1  0  0  0  0
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 45  9  1  0  0  0  0
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 47 12  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 17  1  0  0  0  0
 51 18  1  0  0  0  0
 29 52  1  1  0  0  0
M  CHG  2  34  -1  37  -1
M  END
Download

3D MOL for #<Metabolite:0x00005615373c7768>

Download
3D SDF for #<Metabolite:0x00005615373c7768>

  Mrv1652306172222222D          

 52 51  0  0  1  0            999 V2000
    3.5552    5.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    5.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0446    4.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7655    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3146    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4667    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8464    2.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6565    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759   -0.3118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8252    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5763    0.6236    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   12.7367    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468    0.7796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.4677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    5.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    4.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0356    1.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    2.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1164    1.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
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  6  5  1  0  0  0  0
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 29 36  1  1  0  0  0
 37 30  1  0  0  0  0
 41 26  1  0  0  0  0
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 42 39  1  0  0  0  0
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 43 25  1  0  0  0  0
 43 28  1  0  0  0  0
 44  8  1  0  0  0  0
 45  9  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 17  1  0  0  0  0
 51 18  1  0  0  0  0
 29 52  1  1  0  0  0
M  CHG  2  34  -1  37  -1
M  END
> <DATABASE_ID>
MMDBc0056296

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)43-25-24-32-27(34)22-23-33-30(37)29(36)31(2,3)26-41-42(38,39)40/h8-9,11-12,14-15,17-18,29,36H,4-7,10,13,16,19-26H2,1-3H3,(H,32,34)(H,33,37)(H2,38,39,40)/p-2/b9-8-,12-11-,15-14-,18-17-/t29-/m0/s1

> <INCHI_KEY>
MOJJLJJUZFXGSD-SDQDSITQSA-L

> <FORMULA>
C31H51N2O8PS

> <MOLECULAR_WEIGHT>
642.79

> <EXACT_MASS>
642.311471942

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3953973349359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate

> <JCHEM_LOGP>
3.7956757829567898

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3283975789734916

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5895160007890414

> <JCHEM_PKA_STRONGEST_BASIC>
6.225317326222199

> <JCHEM_POLAR_SURFACE_AREA>
174.89999999999998

> <JCHEM_REFRACTIVITY>
200.49990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005615373c7768>
Download
PDB for #<Metabolite:0x00005615373c7768>
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       6.636  10.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.468   1.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.050   5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.124  10.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.116   9.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.604   9.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.596   8.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.083   9.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.925   7.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.421   6.403   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.429   5.239   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.925   3.783   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.587   3.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.091   2.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.604   1.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.612   2.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.124   2.619   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.628   1.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.124  -1.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.636  -1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.206   2.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.718   1.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.677   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.165   0.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.271   3.201   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.198   0.873   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.644  -0.582   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.247   3.783   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.238   2.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.759   3.492   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      12.685   1.164   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      17.726   2.910   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      14.702  -0.582   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0       7.140   0.873   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      19.742   5.239   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      19.742   1.164   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0      26.800   1.164   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.996  -0.057   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      25.578   2.967   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      23.775   1.746   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      25.287   1.455   0.000  0.00  0.00           P+0
HETATM   43  S   UNK     0       9.157  -0.873   0.000  0.00  0.00           S+0
HETATM   44  H   UNK     0      -0.421  10.477   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.437   8.149   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.941   5.530   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.933   2.619   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.083   0.873   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.108   0.291   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.132   3.783   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.132  -0.291   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      20.751   2.328   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   48                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   28                                                       
CONECT   22   23   27                                                       
CONECT   23   22   33                                                       
CONECT   24   25   32                                                       
CONECT   25   24   43                                                       
CONECT   26   31   41                                                       
CONECT   27   22   32   34                                                  
CONECT   28   21   35   43                                                  
CONECT   29   30   31   36   52                                             
CONECT   30   29   33   37                                                  
CONECT   31    2    3   26   29                                             
CONECT   32   24   27                                                       
CONECT   33   23   30                                                       
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   42                                                            
CONECT   39   42                                                            
CONECT   40   42                                                            
CONECT   41   26   42                                                       
CONECT   42   38   39   40   41                                             
CONECT   43   25   28                                                       
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

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3D PDB for #<Metabolite:0x00005615373c7768>
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SMILES for #<Metabolite:0x00005615373c7768>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(O)=O
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INCHI for #<Metabolite:0x00005615373c7768>
InChI=1S/C31H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)43-25-24-32-27(34)22-23-33-30(37)29(36)31(2,3)26-41-42(38,39)40/h8-9,11-12,14-15,17-18,29,36H,4-7,10,13,16,19-26H2,1-3H3,(H,32,34)(H,33,37)(H2,38,39,40)/p-2/b9-8-,12-11-,15-14-,18-17-/t29-/m0/s1
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SynonymsNot Available
Molecular FormulaC31H51N2O8PS
Average Mass642.79
Monoisotopic Mass642.311471942
IUPAC Name(2R)-2-hydroxy-N-[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate
Traditional Name(2R)-2-hydroxy-N-[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(O)=O
InChI Identifier
InChI=1S/C31H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)43-25-24-32-27(34)22-23-33-30(37)29(36)31(2,3)26-41-42(38,39)40/h8-9,11-12,14-15,17-18,29,36H,4-7,10,13,16,19-26H2,1-3H3,(H,32,34)(H,33,37)(H2,38,39,40)/p-2/b9-8-,12-11-,15-14-,18-17-/t29-/m0/s1
InChI KeyMOJJLJJUZFXGSD-SDQDSITQSA-L