Showing metabocard for LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) (MMDBc0060167)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2023-02-02 23:59:35 UTC
Update Date2023-02-02 23:59:35 UTC
Metabolite IDMMDBc0060167
Metabolite Identification
Common NameLysoPC(22:4(7Z,10Z,13Z,16Z)/0:0)
DescriptionLysoPC(22:4(7Z,10Z,13Z,16Z)) belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. LysoPC(22:4(7Z,10Z,13Z,16Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fd0c2a85170>


  Mrv0541 02251202222D          

 40 39  0  0  1  0            999 V2000
   -0.6256    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -4.5888    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   -4.5888    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   -4.5888    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
   11.5204   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -4.5888    0.0000 O   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   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6638   -3.7638    0.0000 O   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   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.7158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2197   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 O   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
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 40  1  6  0  0  0
M  CHG  2  31  -1  36   1
M  END
Download

3D MOL for #<Metabolite:0x00007fd0c2a85170>

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3D SDF for #<Metabolite:0x00007fd0c2a85170>

  Mrv0541 02251202222D          

 40 39  0  0  1  0            999 V2000
   -0.6256    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -4.5888    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   -4.5888    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   -4.5888    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
   11.5204   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -4.5888    0.0000 O   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   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6638   -3.7638    0.0000 O   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   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.7158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2197   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 O   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
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 40  1  6  0  0  0
M  CHG  2  31  -1  36   1
M  END
> <DATABASE_ID>
MMDBc0060167

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
ZOJBSSVHFSBHMP-GDLZYMKVSA-N

> <FORMULA>
C30H54NO7P

> <MOLECULAR_WEIGHT>
571.726

> <EXACT_MASS>
571.363789599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70249559968771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.4124678401949207

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404003370784481

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
174.34609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fd0c2a85170>
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PDB for #<Metabolite:0x00007fd0c2a85170>
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.168   0.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.166  -0.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.166  -1.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.499  -2.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.499  -3.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.833  -4.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.833  -6.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.167  -7.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.501  -6.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.834  -7.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.168  -6.256   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.502  -7.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.502  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.835  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.169  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.503  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.836  -8.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.504  -8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.171  -8.566   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.505 -10.876   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      22.838  -8.566   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.506  -8.566   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.506  -7.026   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      28.173  -8.566   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      29.507  -9.336   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      28.737 -10.669   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0      30.277  -8.002   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      30.841 -10.106   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      34.842  -9.336   0.000  0.00  0.00           N+1
HETATM   37  C   UNK     0      36.175  -8.566   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.612 -10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      24.172  -7.796   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   40                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   26                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

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3D PDB for #<Metabolite:0x00007fd0c2a85170>
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SMILES for #<Metabolite:0x00007fd0c2a85170>
[H][C@@](O)(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fd0c2a85170>
InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/t29-/m1/s1
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SynonymsNot Available
Molecular FormulaC30H54NO7P
Average Mass571.726
Monoisotopic Mass571.363789599
IUPAC Name(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(docosa-7,10,13,16-tetraenoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/t29-/m1/s1
InChI KeyZOJBSSVHFSBHMP-GDLZYMKVSA-N