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Showing metabocard for PGP(i-13:0/a-25:0) (HMDB0116553)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 08:28:29 UTC
Update Date2022-11-30 19:26:39 UTC
HMDB IDHMDB0116553
Secondary Accession NumbersNone
Metabolite Identification
Common NamePGP(i-13:0/a-25:0)
DescriptionPGP(i-13:0/a-25:0) is a phosphatidylglycerophosphate (PGP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site followed by another phosphate moiety. Phosphatidylglycerolphosphate is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant (up to 11% of the total). It is well established that the concentration of phosphatidylglycerolphosphate increases during fetal development. Phosphatidylglycerolphosphate may be present in animal tissues merely as a precursor for cardiolipin synthesis. As is the case with diacylglycerols, phosphatidylglycerophosphates can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PGP(i-13:0/a-25:0), in particular, consists of one chain of isotridecanoic acid at the C-1 position and one chain of anteisopentacosanoic acid at the C-2 position. They are synthesized by the addition of glycerol 3-phosphate to a CDP-diacylglycerol. In turn, PGPs are dephosphorylated to phosphatidylglycerols (PGs). While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes.
Structure
Data?1563873730
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116553 (PGP(i-13:0/a-25:0))

PGP(i-13:0/a-25:0)
  Mrv1652309171703162D          

 61 60  0  0  1  0            999 V2000
    2.7850    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0920    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.3437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9276   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.6481    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    0.5557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
  7  2  1  0  0  0  0
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 10  9  1  0  0  0  0
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 13  8  1  0  0  0  0
 17 18  1  0  0  0  0
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 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0116553 (PGP(i-13:0/a-25:0))

HMDB0116553
     RDKit          3D
PGP(i-13:0/a-25:0)
147146  0  0  0  0  0  0  0  0999 V2000
   17.0635   -2.5922   -3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   -1.6688   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8215   -2.0675   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0750   -1.9550   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6372   -1.4612   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6550    0.0501   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    0.5746    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572    0.1697   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9649    0.6876    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    0.1595    1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135    0.5955    2.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    0.1841    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -1.2794    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189   -1.8230    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172   -1.8029    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -0.5695    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.4854    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    0.1107    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -0.3686    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.5770    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.9054    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.9260   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.2715   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.3340   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.6789   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.0103   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    0.8039   -2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3335   -1.4217   -3.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8741   -5.0800   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1034   -4.8653    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4027   -3.4036    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6832   -3.1254    2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8898   -3.9451    3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4884   -3.4779    3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    1.2306   -1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    1.9636   -0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    3.1639   -0.4404 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -5.8346    4.5315    0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0037    6.8844    0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7815    7.1243   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788    8.0932    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    9.2479    0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3514   10.5402    0.5945 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1719   10.2414   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264   11.9448    0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3741   10.6824    1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9929   -2.0224   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7324   -3.0464   -3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3019   -3.4254   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0592   -1.8494   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3313   -0.6376   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6049   -3.1843   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7161   -1.9332    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6355   -1.0330   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798   -2.8711   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288   -1.8677   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6445   -1.8250    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7256    0.5223   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5298    0.3946    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003    1.6966    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4908    0.3399    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0152   -0.9319   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1060    0.5780   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245    0.3910    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9994    1.7930    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021    0.5349    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927   -0.9459    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    0.1668    3.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684    1.7017    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    0.5208    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513    0.7836    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235   -1.5392    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5638   -1.8498    2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -2.9316    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -1.3670    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -2.4427    2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -2.4476    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.1288    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116553 (PGP(i-13:0/a-25:0))

PGP(i-13:0/a-25:0)
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M  END
> <DATABASE_ID>
HMDB0116553

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C44H88O13P2/c1-5-40(4)32-28-24-20-16-14-12-10-8-6-7-9-11-13-15-17-21-26-30-34-44(47)57-42(38-56-59(51,52)55-36-41(45)35-54-58(48,49)50)37-53-43(46)33-29-25-22-18-19-23-27-31-39(2)3/h39-42,45H,5-38H2,1-4H3,(H,51,52)(H2,48,49,50)/t40?,41-,42+/m0/s1

> <INCHI_KEY>
RJAQDAJDYUMKRT-MZXGQXEMSA-N

> <FORMULA>
C44H88O13P2

> <MOLECULAR_WEIGHT>
887.123

> <EXACT_MASS>
886.57001689

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
105.4195246224908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(22-methyltetracosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.53

> <JCHEM_LOGP>
13.165798340666665

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
233.683

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(22-methyltetracosanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0116553 (PGP(i-13:0/a-25:0))

HMDB0116553
     RDKit          3D
PGP(i-13:0/a-25:0)
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PDB for HMDB0116553 (PGP(i-13:0/a-25:0))

HEADER    PROTEIN                                 17-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PGP(i-13:0/a-25:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-17         0                                  
HETATM    1  H   UNK     0       5.199   1.798   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.446   0.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.772   1.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    5  H   UNK     0      -3.680  -0.652   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.213  -0.652   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.120   1.439   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.794   0.673   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.487   0.642   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.813  -0.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.139   0.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.465  -0.124   0.000  0.00  0.00           C+0
HETATM   13  P   UNK     0       0.092   1.210   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -0.583   0.039   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.092   2.605   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.511   1.729   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.791   0.641   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       8.270   1.037   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       8.270   2.568   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.748   0.641   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.504  -0.289   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.423   1.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.423   2.877   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.089   1.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.755   1.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.421   1.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.087   1.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.753   1.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.086   2.205   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.601  -1.436   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.601  -2.876   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.934  -0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.267  -1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.600  -0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.933  -1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.266  -0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.599  -1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.932  -0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.265  -1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.598  -0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -19.931  -1.436   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.265  -0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -22.598  -1.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -23.931  -0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -25.264  -1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -26.597  -0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -27.930  -1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -29.263  -0.665   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -30.596  -1.436   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -31.929  -0.665   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -33.262  -1.436   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -34.595  -0.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -35.928  -1.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -35.928   0.104   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -37.261  -0.667   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    3    6    5    7                                             
CONECT    3    2    4                                                       
CONECT    4    3   22                                                       
CONECT    5    2                                                            
CONECT    6    2   36                                                       
CONECT    7    2    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   16    1   12                                             
CONECT   12   11   17                                                       
CONECT   13    9   14   15    8                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    6   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   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   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
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3D PDB for HMDB0116553 (PGP(i-13:0/a-25:0))

COMPND    HMDB0116553
HETATM    1  C1  UNL     1      17.063  -2.592  -3.034  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.004  -1.669  -2.439  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.821  -2.067  -1.012  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.075  -1.955  -0.172  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.637  -1.461  -0.328  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.655   0.050  -0.281  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.421   0.575   0.453  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.157   0.170  -0.211  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.965   0.688   0.557  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.891   0.160   1.948  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.714   0.596   2.752  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.396   0.184   2.088  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.335  -1.279   1.867  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.119  -1.823   1.230  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.817  -1.803   1.888  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.156  -0.570   2.329  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.891   0.485   1.318  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.029   0.111   0.168  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.664  -0.369   0.529  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.839   0.577   1.329  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.578   1.905   0.735  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.854   1.926  -0.573  1.00  0.00           C  
HETATM   23  C23 UNL     1      -0.506   1.272  -0.403  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.296   1.334  -1.670  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.614   0.679  -1.475  1.00  0.00           C  
HETATM   26  O1  UNL     1      -2.788   0.010  -0.422  1.00  0.00           O  
HETATM   27  O2  UNL     1      -3.617   0.804  -2.424  1.00  0.00           O  
HETATM   28  C26 UNL     1      -4.864   0.148  -2.195  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.138  -0.678  -3.388  1.00  0.00           C  
HETATM   30  O3  UNL     1      -6.334  -1.422  -3.382  1.00  0.00           O  
HETATM   31  C28 UNL     1      -6.686  -2.241  -4.433  1.00  0.00           C  
HETATM   32  O4  UNL     1      -5.865  -2.283  -5.402  1.00  0.00           O  
HETATM   33  C29 UNL     1      -7.931  -3.004  -4.414  1.00  0.00           C  
HETATM   34  C30 UNL     1      -8.641  -2.995  -3.045  1.00  0.00           C  
HETATM   35  C31 UNL     1      -7.812  -3.608  -1.997  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.296  -3.705  -0.607  1.00  0.00           C  
HETATM   37  C33 UNL     1      -9.437  -4.560  -0.237  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.713  -4.231  -0.931  1.00  0.00           C  
HETATM   39  C35 UNL     1     -11.874  -5.080  -0.403  1.00  0.00           C  
HETATM   40  C36 UNL     1     -12.103  -4.865   1.063  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.403  -3.404   1.293  1.00  0.00           C  
HETATM   42  C38 UNL     1     -12.683  -3.125   2.761  1.00  0.00           C  
HETATM   43  C39 UNL     1     -13.890  -3.945   3.225  1.00  0.00           C  
HETATM   44  C40 UNL     1     -11.488  -3.478   3.620  1.00  0.00           C  
HETATM   45  C41 UNL     1      -5.931   1.231  -1.929  1.00  0.00           C  
HETATM   46  O5  UNL     1      -5.543   1.964  -0.811  1.00  0.00           O  
HETATM   47  P1  UNL     1      -6.629   3.164  -0.440  1.00  0.00           P  
HETATM   48  O6  UNL     1      -7.548   2.691   0.699  1.00  0.00           O  
HETATM   49  O7  UNL     1      -7.552   3.673  -1.753  1.00  0.00           O  
HETATM   50  O8  UNL     1      -5.835   4.531   0.218  1.00  0.00           O  
HETATM   51  C42 UNL     1      -6.665   5.633   0.044  1.00  0.00           C  
HETATM   52  C43 UNL     1      -6.004   6.884   0.618  1.00  0.00           C  
HETATM   53  O9  UNL     1      -4.781   7.124  -0.023  1.00  0.00           O  
HETATM   54  C44 UNL     1      -6.879   8.093   0.392  1.00  0.00           C  
HETATM   55  O10 UNL     1      -6.296   9.248   0.910  1.00  0.00           O  
HETATM   56  P2  UNL     1      -7.351  10.540   0.594  1.00  0.00           P  
HETATM   57  O11 UNL     1      -8.172  10.241  -0.643  1.00  0.00           O  
HETATM   58  O12 UNL     1      -6.426  11.945   0.375  1.00  0.00           O  
HETATM   59  O13 UNL     1      -8.374  10.682   1.924  1.00  0.00           O  
HETATM   60  H1  UNL     1      17.993  -2.022  -3.275  1.00  0.00           H  
HETATM   61  H2  UNL     1      16.732  -3.046  -3.990  1.00  0.00           H  
HETATM   62  H3  UNL     1      17.302  -3.425  -2.353  1.00  0.00           H  
HETATM   63  H4  UNL     1      15.059  -1.849  -2.970  1.00  0.00           H  
HETATM   64  H5  UNL     1      16.331  -0.638  -2.612  1.00  0.00           H  
HETATM   65  H6  UNL     1      15.605  -3.184  -1.039  1.00  0.00           H  
HETATM   66  H7  UNL     1      16.716  -1.933   0.896  1.00  0.00           H  
HETATM   67  H8  UNL     1      17.635  -1.033  -0.309  1.00  0.00           H  
HETATM   68  H9  UNL     1      17.680  -2.871  -0.256  1.00  0.00           H  
HETATM   69  H10 UNL     1      13.729  -1.868  -0.784  1.00  0.00           H  
HETATM   70  H11 UNL     1      14.645  -1.825   0.733  1.00  0.00           H  
HETATM   71  H12 UNL     1      14.726   0.522  -1.277  1.00  0.00           H  
HETATM   72  H13 UNL     1      15.530   0.395   0.304  1.00  0.00           H  
HETATM   73  H14 UNL     1      13.500   1.697   0.339  1.00  0.00           H  
HETATM   74  H15 UNL     1      13.491   0.340   1.510  1.00  0.00           H  
HETATM   75  H16 UNL     1      12.015  -0.932  -0.277  1.00  0.00           H  
HETATM   76  H17 UNL     1      12.106   0.578  -1.244  1.00  0.00           H  
HETATM   77  H18 UNL     1      10.025   0.391   0.026  1.00  0.00           H  
HETATM   78  H19 UNL     1      10.999   1.793   0.539  1.00  0.00           H  
HETATM   79  H20 UNL     1      11.802   0.535   2.508  1.00  0.00           H  
HETATM   80  H21 UNL     1      10.993  -0.946   2.002  1.00  0.00           H  
HETATM   81  H22 UNL     1       9.732   0.167   3.754  1.00  0.00           H  
HETATM   82  H23 UNL     1       9.668   1.702   2.824  1.00  0.00           H  
HETATM   83  H24 UNL     1       7.619   0.521   2.783  1.00  0.00           H  
HETATM   84  H25 UNL     1       8.251   0.784   1.159  1.00  0.00           H  
HETATM   85  H26 UNL     1       9.223  -1.539   1.209  1.00  0.00           H  
HETATM   86  H27 UNL     1       8.564  -1.850   2.812  1.00  0.00           H  
HETATM   87  H28 UNL     1       7.322  -2.932   0.978  1.00  0.00           H  
HETATM   88  H29 UNL     1       7.086  -1.367   0.185  1.00  0.00           H  
HETATM   89  H30 UNL     1       5.929  -2.443   2.841  1.00  0.00           H  
HETATM   90  H31 UNL     1       5.073  -2.448   1.310  1.00  0.00           H  
HETATM   91  H32 UNL     1       5.582  -0.129   3.243  1.00  0.00           H  
HETATM   92  H33 UNL     1       4.079  -0.922   2.627  1.00  0.00           H  
HETATM   93  H34 UNL     1       4.356   1.323   1.856  1.00  0.00           H  
HETATM   94  H35 UNL     1       5.846   0.928   0.967  1.00  0.00           H  
HETATM   95  H36 UNL     1       3.978   1.014  -0.510  1.00  0.00           H  
HETATM   96  H37 UNL     1       4.488  -0.683  -0.481  1.00  0.00           H  
HETATM   97  H38 UNL     1       2.769  -1.306   1.115  1.00  0.00           H  
HETATM   98  H39 UNL     1       2.095  -0.652  -0.393  1.00  0.00           H  
HETATM   99  H40 UNL     1       2.264   0.746   2.348  1.00  0.00           H  
HETATM  100  H41 UNL     1       0.841   0.071   1.478  1.00  0.00           H  
HETATM  101  H42 UNL     1       0.896   2.452   1.463  1.00  0.00           H  
HETATM  102  H43 UNL     1       2.485   2.564   0.706  1.00  0.00           H  
HETATM  103  H44 UNL     1       0.634   2.993  -0.825  1.00  0.00           H  
HETATM  104  H45 UNL     1       1.425   1.421  -1.386  1.00  0.00           H  
HETATM  105  H46 UNL     1      -0.426   0.202  -0.104  1.00  0.00           H  
HETATM  106  H47 UNL     1      -1.043   1.803   0.395  1.00  0.00           H  
HETATM  107  H48 UNL     1      -0.697   0.761  -2.437  1.00  0.00           H  
HETATM  108  H49 UNL     1      -1.426   2.381  -2.036  1.00  0.00           H  
HETATM  109  H50 UNL     1      -4.763  -0.440  -1.271  1.00  0.00           H  
HETATM  110  H51 UNL     1      -5.054  -0.105  -4.350  1.00  0.00           H  
HETATM  111  H52 UNL     1      -4.316  -1.444  -3.468  1.00  0.00           H  
HETATM  112  H53 UNL     1      -8.639  -2.555  -5.147  1.00  0.00           H  
HETATM  113  H54 UNL     1      -7.784  -4.068  -4.728  1.00  0.00           H  
HETATM  114  H55 UNL     1      -8.760  -1.899  -2.801  1.00  0.00           H  
HETATM  115  H56 UNL     1      -9.623  -3.382  -3.259  1.00  0.00           H  
HETATM  116  H57 UNL     1      -6.785  -3.101  -1.920  1.00  0.00           H  
HETATM  117  H58 UNL     1      -7.551  -4.662  -2.396  1.00  0.00           H  
HETATM  118  H59 UNL     1      -7.441  -4.006   0.098  1.00  0.00           H  
HETATM  119  H60 UNL     1      -8.464  -2.627  -0.255  1.00  0.00           H  
HETATM  120  H61 UNL     1      -9.128  -5.633  -0.433  1.00  0.00           H  
HETATM  121  H62 UNL     1      -9.559  -4.449   0.894  1.00  0.00           H  
HETATM  122  H63 UNL     1     -10.598  -4.658  -1.977  1.00  0.00           H  
HETATM  123  H64 UNL     1     -10.901  -3.165  -0.907  1.00  0.00           H  
HETATM  124  H65 UNL     1     -11.651  -6.132  -0.641  1.00  0.00           H  
HETATM  125  H66 UNL     1     -12.792  -4.723  -0.952  1.00  0.00           H  
HETATM  126  H67 UNL     1     -11.247  -5.210   1.671  1.00  0.00           H  
HETATM  127  H68 UNL     1     -13.028  -5.453   1.316  1.00  0.00           H  
HETATM  128  H69 UNL     1     -13.246  -3.110   0.659  1.00  0.00           H  
HETATM  129  H70 UNL     1     -11.524  -2.785   1.009  1.00  0.00           H  
HETATM  130  H71 UNL     1     -12.919  -2.064   2.873  1.00  0.00           H  
HETATM  131  H72 UNL     1     -14.459  -4.248   2.318  1.00  0.00           H  
HETATM  132  H73 UNL     1     -14.465  -3.311   3.917  1.00  0.00           H  
HETATM  133  H74 UNL     1     -13.572  -4.832   3.803  1.00  0.00           H  
HETATM  134  H75 UNL     1     -11.328  -4.585   3.605  1.00  0.00           H  
HETATM  135  H76 UNL     1     -11.710  -3.123   4.653  1.00  0.00           H  
HETATM  136  H77 UNL     1     -10.594  -3.009   3.172  1.00  0.00           H  
HETATM  137  H78 UNL     1      -6.858   0.687  -1.664  1.00  0.00           H  
HETATM  138  H79 UNL     1      -6.107   1.872  -2.785  1.00  0.00           H  
HETATM  139  H80 UNL     1      -6.948   3.939  -2.477  1.00  0.00           H  
HETATM  140  H81 UNL     1      -6.903   5.838  -1.001  1.00  0.00           H  
HETATM  141  H82 UNL     1      -7.651   5.516   0.571  1.00  0.00           H  
HETATM  142  H83 UNL     1      -5.830   6.740   1.704  1.00  0.00           H  
HETATM  143  H84 UNL     1      -4.678   8.080  -0.216  1.00  0.00           H  
HETATM  144  H85 UNL     1      -7.129   8.175  -0.683  1.00  0.00           H  
HETATM  145  H86 UNL     1      -7.853   7.869   0.915  1.00  0.00           H  
HETATM  146  H87 UNL     1      -6.185  12.333   1.271  1.00  0.00           H  
HETATM  147  H88 UNL     1      -9.298  10.382   1.685  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    5   65
CONECT    4   66   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   95   96
CONECT   19   20   97   98
CONECT   20   21   99  100
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24  105  106
CONECT   24   25  107  108
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   45  109
CONECT   29   30  110  111
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34  112  113
CONECT   34   35  114  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43   44  130
CONECT   43  131  132  133
CONECT   44  134  135  136
CONECT   45   46  137  138
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  139
CONECT   50   51
CONECT   51   52  140  141
CONECT   52   53   54  142
CONECT   53  143
CONECT   54   55  144  145
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  146
CONECT   59  147
END
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SMILES for HMDB0116553 (PGP(i-13:0/a-25:0))

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
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INCHI for HMDB0116553 (PGP(i-13:0/a-25:0))

InChI=1S/C44H88O13P2/c1-5-40(4)32-28-24-20-16-14-12-10-8-6-7-9-11-13-15-17-21-26-30-34-44(47)57-42(38-56-59(51,52)55-36-41(45)35-54-58(48,49)50)37-53-43(46)33-29-25-22-18-19-23-27-31-39(2)3/h39-42,45H,5-38H2,1-4H3,(H,51,52)(H2,48,49,50)/t40?,41-,42+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isotridecanoyl-2-anteisopentacosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)HMDB
PGP(38:0)HMDB
3-sn-Phosphatidyl-1'-sn-glycerol 3'-phosphoric acidHMDB
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(22-methyltetracosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonateHMDB
PGP(i-13:0/a-25:0)SMPDB
Chemical FormulaC44H88O13P2
Average Molecular Weight887.123
Monoisotopic Molecular Weight886.57001689
IUPAC Name[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(22-methyltetracosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
Traditional Name(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(22-methyltetracosanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C44H88O13P2/c1-5-40(4)32-28-24-20-16-14-12-10-8-6-7-9-11-13-15-17-21-26-30-34-44(47)57-42(38-56-59(51,52)55-36-41(45)35-54-58(48,49)50)37-53-43(46)33-29-25-22-18-19-23-27-31-39(2)3/h39-42,45H,5-38H2,1-4H3,(H,51,52)(H2,48,49,50)/t40?,41-,42+/m0/s1
InChI KeyRJAQDAJDYUMKRT-MZXGQXEMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerophosphates
Direct ParentPhosphatidylglycerophosphates
Alternative Parents
Substituents
  • Diacylglycerophosphoglycerophosphate
  • Sn-glycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.53ALOGPS
logP13.17ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area195.35 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity233.68 m³·mol⁻¹ChemAxon
Polarizability105.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+313.42631661259
DarkChem[M-H]-297.65831661259
DeepCCS[M+H]+300.72430932474
DeepCCS[M-H]-298.82830932474
DeepCCS[M-2H]-332.06830932474
DeepCCS[M+Na]+306.50230932474
AllCCS[M+H]+301.032859911
AllCCS[M+H-H2O]+301.032859911
AllCCS[M+NH4]+301.032859911
AllCCS[M+Na]+301.032859911
AllCCS[M-H]-298.932859911
AllCCS[M+Na-2H]-305.632859911
AllCCS[M+HCOO]-313.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.46 minutes32390414
Predicted by Siyang on May 30, 202226.9856 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.1 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5176.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid232.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid347.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1021.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1631.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1423.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)286.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2882.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1163.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2612.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1174.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid706.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate341.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA434.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PGP(i-13:0/a-25:0)[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC5213.3Standard polar33892256
PGP(i-13:0/a-25:0)[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC5026.6Standard non polar33892256
PGP(i-13:0/a-25:0)[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC5956.0Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 10V, Positive-QTOFsplash10-0670-1837045490-64e042811774dec3c15f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 20V, Positive-QTOFsplash10-066r-4926012430-9227e9fb94a15cfa7d6b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 40V, Positive-QTOFsplash10-0a4i-9744101420-47c853ac62c4f9b71fd42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 10V, Negative-QTOFsplash10-03gj-7795031150-fce530a2fdb96c10483f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 20V, Negative-QTOFsplash10-004j-9131000000-184cca0d1ddd26c969e02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 40V, Negative-QTOFsplash10-004i-9000000000-00cde8e912c29c09e5792019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 10V, Positive-QTOFsplash10-000i-3100014390-8420b74ce30af56a9c6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 20V, Positive-QTOFsplash10-059i-5400014900-e1402947e4075d1993392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 40V, Positive-QTOFsplash10-0udi-5562291000-3f487a63d758b4f900372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 10V, Negative-QTOFsplash10-000i-0010000090-325a158b16fcb776f2562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 20V, Negative-QTOFsplash10-0f79-3091022170-062995ac4207d5da9d712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(i-13:0/a-25:0) 40V, Negative-QTOFsplash10-0fa2-6096703210-e1c74505ef4e0fd629582021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74878265
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131823208
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.