MiMeDB: Showing metabocard for Acyl phosphatidylglycerol (N-C14:1) (MMDBc0031644)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:42:40 UTC

Update Date

2022-08-31 18:22:46 UTC

Metabolite ID

MMDBc0031644

Metabolite Identification

Common Name

Acyl phosphatidylglycerol (N-C14:1)

Description

Phosphatidylglycerol is a glycerophospholipid. The general structure of phosphatidylglycerol consists of a L-glycerol 3-phosphate backbone ester-bonded to either saturated or unsaturated fatty acids on carbons 1 and 2. The head group substituent glycerol is bonded through a phosphomonoester. Glycerophospholipids are important intermediates in cardiolipin synthesis.‚Üµ

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218162D          

 66 65  0  0  0  0            999 V2000
   11.8465  -10.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3531    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -9.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8832    1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720   -9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0610    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3196   -9.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974   -9.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1450   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228   -8.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9704   -7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1482   -7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1278    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7990   -5.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -5.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6816    2.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -6.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5944    1.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    0.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
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 44 41  1  0  0  0  0
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 45 43  1  0  0  0  0
 46 37  1  0  0  0  0
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 49 44  1  0  0  0  0
 50 46  2  0  0  0  0
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 55 40  1  0  0  0  0
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 57 41  1  0  0  0  0
 58 43  1  0  0  0  0
 59 45  1  0  0  0  0
 59 48  1  0  0  0  0
 60 53  1  0  0  0  0
 60 54  2  0  0  0  0
 60 57  1  0  0  0  0
 60 58  1  0  0  0  0
 61 19  1  0  0  0  0
 62 20  1  0  0  0  0
 63 21  1  0  0  0  0
 64 22  1  0  0  0  0
 65 23  1  0  0  0  0
 66 24  1  0  0  0  0
M  CHG  1  53  -1
M  END


  Mrv0541 08141218162D          

 66 65  0  0  0  0            999 V2000
   11.8465  -10.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3531    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -9.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8832    1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720   -9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0610    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3196   -9.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4974   -9.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2992    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
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  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
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 60 54  2  0  0  0  0
 60 57  1  0  0  0  0
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 62 20  1  0  0  0  0
 63 21  1  0  0  0  0
 64 22  1  0  0  0  0
 65 23  1  0  0  0  0
 66 24  1  0  0  0  0
M  CHG  1  53  -1
M  END
> <DATABASE_ID>
MMDBc0031644

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC(=O)OCC(O)COP([O-])(=O)OCC(COC(=O)CCCCC\C([H])=C(/[H])CCCCCC)OC(=O)CCCCC\C([H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H87O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,44-45,49H,4-18,25-43H2,1-3H3,(H,53,54)/p-1/b22-19+,23-20+,24-21+

> <INCHI_KEY>
GKHYJHGQULCCBX-IKVQWSBMSA-M

> <FORMULA>
C48H86O11P

> <MOLECULAR_WEIGHT>
870.1636

> <EXACT_MASS>
869.590775106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
105.26985838072699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
14.104928461666665

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.655609257720396

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890769243070881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033610242046

> <JCHEM_POLAR_SURFACE_AREA>
157.71999999999997

> <JCHEM_REFRACTIVITY>
243.5224000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22   61                                                  
CONECT   20   17   23   62                                                  
CONECT   21   18   24   63                                                  
CONECT   22   19   25   64                                                  
CONECT   23   20   26   65                                                  
CONECT   24   21   27   66                                                  
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   46                                                       
CONECT   38   35   47                                                       
CONECT   39   36   48                                                       
CONECT   40   44   55                                                       
CONECT   41   44   57                                                       
CONECT   42   45   56                                                       
CONECT   43   45   58                                                       
CONECT   44   40   41   49                                                  
CONECT   45   42   43   59                                                  
CONECT   46   37   50   55                                                  
CONECT   47   38   51   56                                                  
CONECT   48   39   52   59                                                  
CONECT   49   44                                                            
CONECT   50   46                                                            
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53   60                                                            
CONECT   54   60                                                            
CONECT   55   40   46                                                       
CONECT   56   42   47                                                       
CONECT   57   41   60                                                       
CONECT   58   43   60                                                       
CONECT   59   45   48                                                       
CONECT   60   53   54   57   58                                             
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

Synonyms

Value	Source
3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoic acid	Generator

Molecular Formula

C₄₈H₈₆O₁₁P

Average Mass

870.1636

Monoisotopic Mass

869.590775106

IUPAC Name

3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate

Traditional Name

3-({2,3-bis[(7E)-tetradec-7-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (7E)-tetradec-7-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(\[H])CCCCCC(=O)OCC(O)COP([O-])(=O)OCC(COC(=O)CCCCC\C([H])=C(/[H])CCCCCC)OC(=O)CCCCC\C([H])=C(/[H])CCCCCC

InChI Identifier

InChI=1S/C48H87O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,44-45,49H,4-18,25-43H2,1-3H3,(H,53,54)/p-1/b22-19+,23-20+,24-21+

InChI Key

GKHYJHGQULCCBX-IKVQWSBMSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as semilysobisphosphatidic acids. These are bisphosphatidic acid analogues with three moles of fatty acid per mole of lipid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Semilysobisphosphatidic acids

Direct Parent

Semilysobisphosphatidic acids

Alternative Parents

Substituents

Semilysobisphosphatidic acid
Tricarboxylic acid or derivatives
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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
Water Solubility	4.4e-05 g/L	ALOGPS
logP	8.79	ALOGPS
logP	14.1	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	157.72 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	243.52 m³·mol⁻¹	ChemAxon
Polarizability	105.27 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-177d7c16e2baa773930c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1020000090-c59d7e26de0e8d88d21d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-9230103000-f1382fe0226916c4e76a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000090-abf84ba21c0fa7e4ad86	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0230002090-4208e1bd46181819a85b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9260000000-0b8ceb0f15c8b1130754	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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

Not Available

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for Acyl phosphatidylglycerol (N-C14:1) (MMDBc0031644)

MOL for #<Metabolite:0x00007f46ba631a48>

3D MOL for #<Metabolite:0x00007f46ba631a48>

3D SDF for #<Metabolite:0x00007f46ba631a48>

3D-SDF for #<Metabolite:0x00007f46ba631a48>

PDB for #<Metabolite:0x00007f46ba631a48>

3D PDB for #<Metabolite:0x00007f46ba631a48>

SMILES for #<Metabolite:0x00007f46ba631a48>

INCHI for #<Metabolite:0x00007f46ba631a48>

Structure for #<Metabolite:0x00007f46ba631a48>

3D Structure for #<Metabolite:0x00007f46ba631a48>