Showing metabocard for 1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine (MMDBc0055122)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:44:00 UTC
Update Date2022-08-12 20:09:14 UTC
Metabolite IDMMDBc0055122
Metabolite Identification
Common Name1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine
Description1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-) belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review a significant number of articles have been published on 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4ec3fdd18>


  Mrv1652306172221442D          

 60 59  0  0  1  0            999 V2000
  -11.1888    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 11  9  1  0  0  0  0
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 38 59  1  1  0  0  0
 39 60  1  6  0  0  0
M  CHG  1  47  -1
M  END
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3D MOL for #<Metabolite:0x00007fa4ec3fdd18>

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3D SDF for #<Metabolite:0x00007fa4ec3fdd18>

  Mrv1652306172221442D          

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M  CHG  1  47  -1
M  END
> <DATABASE_ID>
MMDBc0055122

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C([O-])=O)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39+/m1/s1

> <INCHI_KEY>
WTBFLCSPLLEDEM-JIDRGYQWSA-M

> <FORMULA>
C42H77NO10P

> <MOLECULAR_WEIGHT>
787.049

> <EXACT_MASS>
786.529058261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.54090899022916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoate

> <JCHEM_LOGP>
10.547938112232606

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
174.50999999999996

> <JCHEM_REFRACTIVITY>
228.3081000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4ec3fdd18>
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PDB for #<Metabolite:0x00007fa4ec3fdd18>
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     -20.886  16.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.458  -2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.552  15.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.125  -1.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.552  14.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.125  -0.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.218  13.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.791   0.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.218  12.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.791   2.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.885  11.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.457   2.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.885   9.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.457   4.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.551   8.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.124   5.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.551   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.453   8.978   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.097   9.955   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.637   9.955   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.120   7.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.407  11.288   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       6.407   8.621   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -3.548   5.128   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.120   8.978   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.637  12.622   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.947  11.288   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0       1.787  12.828   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.247  11.288   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.787   9.748   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.327  11.288   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0       1.787  11.288   0.000  0.00  0.00           P+0
HETATM   55  H   UNK     0     -16.885   6.668   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      16.457   7.438   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -14.217   5.128   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.790   8.978   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.881   8.208   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.867  11.288   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   55                                                  
CONECT   18   16   20   56                                                  
CONECT   19   17   21   57                                                  
CONECT   20   18   22   58                                                  
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   40                                                       
CONECT   34   32   41                                                       
CONECT   35   38   50                                                       
CONECT   36   38   51                                                       
CONECT   37   39   52                                                       
CONECT   38   35   36   53   59                                             
CONECT   39   37   42   43   60                                             
CONECT   40   33   44   50                                                  
CONECT   41   34   45   53                                                  
CONECT   42   39   46   47                                                  
CONECT   43   39                                                            
CONECT   44   40                                                            
CONECT   45   41                                                            
CONECT   46   42                                                            
CONECT   47   42                                                            
CONECT   48   54                                                            
CONECT   49   54                                                            
CONECT   50   35   40                                                       
CONECT   51   36   54                                                       
CONECT   52   37   54                                                       
CONECT   53   38   41                                                       
CONECT   54   48   49   51   52                                             
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

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3D PDB for #<Metabolite:0x00007fa4ec3fdd18>
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SMILES for #<Metabolite:0x00007fa4ec3fdd18>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C([O-])=O)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
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INCHI for #<Metabolite:0x00007fa4ec3fdd18>
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39+/m1/s1
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Synonyms
ValueSource
1,2-Di-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serineChEBI
1-(9Z)-Octadecenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine(1-)ChEBI
1-C18:1(Omega-9)-2-C18:1(omega-9)-phosphatidylserine(1-)ChEBI
Molecular FormulaC42H77NO10P
Average Mass787.049
Monoisotopic Mass786.529058261
IUPAC Name(2S)-2-amino-3-({[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoate
Traditional Name(2S)-2-amino-3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C([O-])=O)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
InChI Identifier
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39+/m1/s1
InChI KeyWTBFLCSPLLEDEM-JIDRGYQWSA-M