NP-MRD: Showing NP-Card for CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0) (NP0340780)

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Record Information

Version

2.0

Created at

2024-09-12 05:39:10 UTC

Updated at

2024-09-12 05:39:10 UTC

NP-MRD ID

NP0340780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0)
  Mrv2104 05272308112D          

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M  END

CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0)
  Mrv2104 05272308112D          

107106  0  0  0  0            999 V2000
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   11.0057  -11.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2915  -10.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774  -11.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633  -10.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C85H158O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h24,28,35-36,41-42,51,55,79-81,86H,5-23,25-27,29-34,37-40,43-50,52-54,56-78H2,1-4H3,(H,91,92)(H,93,94)/b28-24-,41-35-,42-36-,55-51-/t79-,80+,81+/s2

> <INCHI_KEY>
TYWBYEJVJLUXSL-GHIAUNNHNA-N

> <FORMULA>
C85H158O17P2

> <MOLECULAR_WEIGHT>
1514.13

> <EXACT_MASS>
1513.097427624

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
262

> <JCHEM_AVERAGE_POLARIZABILITY>
184.37505635001168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2,3-bis(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <JCHEM_LOGP>
27.600254414666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217229

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376143223696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.41050295233858

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
429.78010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
86

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2,3-bis(icosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0)            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      54.097 -16.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      53.011 -14.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.995 -12.932   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      53.112 -18.342   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      52.909 -11.168   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      54.554 -14.224   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      51.453 -14.081   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      49.765  -8.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.971  -9.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.177  -8.809   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      51.560  -9.845   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      44.383  -9.845   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      46.467 -11.369   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0      49.429 -11.448   0.000  0.00  0.00           H+0
HETATM   15  P   UNK     0      53.849  -9.088   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      55.955  -9.688   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      53.849  -6.668   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      46.557 -17.307   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.763 -18.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.968 -17.307   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      48.351 -18.342   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.174 -18.342   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.206 -19.918   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      46.168 -19.997   0.000  0.00  0.00           H+0
HETATM   25  P   UNK     0      50.640 -17.459   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      50.640 -15.919   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      49.857 -19.431   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      43.049  -9.075   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      43.049  -7.635   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      41.716  -9.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.383  -9.075   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.050  -9.846   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.717  -9.075   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.384  -9.846   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.051  -9.075   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.718  -9.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.385  -9.075   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.845  -9.075   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.512  -9.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.179  -9.075   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.846  -9.846   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.512  -9.075   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.179  -9.846   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.847  -9.075   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.514  -9.846   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.181  -9.075   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.133 -12.139   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      45.133 -13.579   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      43.800 -11.367   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.467 -12.139   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.134 -11.367   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.801 -12.139   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.468 -11.367   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.928 -11.367   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.595 -12.139   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.262 -11.367   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.722 -11.367   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.389 -12.139   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.056 -11.367   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.516 -11.367   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.183 -12.139   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.850 -11.367   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.517 -12.139   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.184 -11.367   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      21.851 -12.139   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      39.840 -17.572   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      39.840 -16.132   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      38.507 -18.344   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.174 -17.572   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.841 -18.344   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      34.508 -17.572   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      33.175 -18.344   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      31.842 -17.572   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.509 -18.344   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      29.176 -17.572   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      27.843 -18.344   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      26.510 -17.572   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      25.177 -18.344   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.844 -17.572   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.511 -18.344   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      21.178 -17.572   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      19.845 -18.344   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.512 -17.572   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      17.179 -18.344   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      15.846 -17.572   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      14.513 -18.344   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      41.872 -20.688   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      41.872 -22.128   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      40.539 -19.917   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      39.206 -20.688   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      37.873 -19.917   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      36.540 -20.688   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      35.207 -19.917   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      33.874 -20.688   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      32.541 -19.917   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      31.208 -20.688   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      29.875 -19.917   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      28.542 -20.688   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      27.209 -19.917   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      25.876 -20.688   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      24.543 -19.917   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      23.210 -20.688   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      21.877 -19.917   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      20.544 -20.688   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      19.211 -19.917   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      17.878 -20.688   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      16.545 -19.917   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1   25                                                       
CONECT    5    3   15                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    9   11                                                       
CONECT    9    8   10   13   14                                             
CONECT   10    9   12                                                       
CONECT   11    8   15                                                       
CONECT   12   10   28                                                       
CONECT   13    9   47                                                       
CONECT   14    9                                                            
CONECT   15   16   17    5   11                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   21                                                       
CONECT   19   18   20   23   24                                             
CONECT   20   19   22                                                       
CONECT   21   18   25                                                       
CONECT   22   20   66                                                       
CONECT   23   19   87                                                       
CONECT   24   19                                                            
CONECT   25    4   26   27   21                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   13   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   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                                                            
CONECT   66   22   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85                                                            
CONECT   87   23   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₅H₁₅₈O₁₇P₂

Average Mass

1514.1300 Da

Monoisotopic Mass

1513.09743 Da

IUPAC Name

[(2R)-3-({[(2R)-2,3-bis(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

Traditional Name

(2R)-3-{[(2R)-2,3-bis(icosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1/C85H158O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h24,28,35-36,41-42,51,55,79-81,86H,5-23,25-27,29-34,37-40,43-50,52-54,56-78H2,1-4H3,(H,91,92)(H,93,94)/b28-24-,41-35-,42-36-,55-51-/t79-,80+,81+/s2

InChI Key

TYWBYEJVJLUXSL-GHIAUNNHNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	27.6	ChemAxon
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	86	ChemAxon
Refractivity	429.78 m³·mol⁻¹	ChemAxon
Polarizability	184.38 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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0) (NP0340780)

MOL for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

3D MOL for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

3D SDF for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

3D-SDF for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

PDB for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

3D PDB for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

SMILES for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

INCHI for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

Structure for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))

3D Structure for NP0340780 (CL(18:1(9Z)/18:3(6Z,9Z,12Z)/20:0/20:0))