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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-16 20:45:58 UTC

Update Date

2021-09-14 15:42:31 UTC

HMDB ID

HMDB0061697

Secondary Accession Numbers

HMDB61697

Metabolite Identification

Common Name

1-Stearoylglycerophosphoglycerol

Description

1-Stearoylglycerophosphoglycerol is a phosphatidylglycerol. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PG(18:0/0:0), in particular, consists of two octadecanoyl chains at positions C-1 and C-2. In E. coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PG(18:0/0:0) is a phosphatidylglycerol. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PG(18:0/0:0), in particular, consists of two octadecanoyl chains at positions C-1 and C-2. In E. coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.
  Mrv1652305052017402D          

 34 33  0  0  0  0            999 V2000
    4.7073    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END

HMDB0061697
     RDKit          3D
1-Stearoylglycerophosphoglycerol
 83 82  0  0  0  0  0  0  0  0999 V2000
  -11.8608   -1.2909   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4666   -0.7390   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4199   -0.0776    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0659    0.3704    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603    1.0271   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.8804    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    1.5024    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    0.2336    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    0.4400    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.9219    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -1.5481    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.9237   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.0736   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.7143   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    0.7632   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    0.8261    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.5594   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    0.0643   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.0646   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.9597   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    0.3289    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.9598   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.6239    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.5705   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    0.5761    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.6452    1.3112 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8868    0.0341    2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    2.2581    1.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433   -0.1944    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008    0.5872    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    0.1049   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352   -1.2762   -0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    0.4649   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    0.0246   -2.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9787   -1.7354   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5861   -0.4713   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.0775   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4305    0.1853   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628   -1.3357   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8586   -0.7608    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0698    0.8535    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1588    0.9297    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043   -0.6028    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8902    1.4503   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372    0.1511   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409    2.9206    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    2.1048   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    1.3217    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.3738    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -0.0489    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -0.5987    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.7342    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.2019    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.6867    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -1.5276    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -2.5092    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -2.0719    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.2488   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -1.1027   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -2.1079   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   -0.4122   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.0264   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -1.2931    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.3912   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.9517    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.8435    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    0.1284    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.0824   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    1.6502   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    1.1647    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    0.2209    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -1.5578   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -2.3906    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -0.4295   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.4164   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733    2.8497    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846    1.6380    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587    0.2016    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.5813   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5200   -1.6174   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7277    1.4886   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2112   -0.2130   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2060    0.1341   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
M  END

PG(18:0/0:0) is a phosphatidylglycerol. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PG(18:0/0:0), in particular, consists of two octadecanoyl chains at positions C-1 and C-2. In E. coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.
  Mrv1652305052017402D          

 34 33  0  0  0  0            999 V2000
    4.7073    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061697

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)

> <INCHI_KEY>
HFJVKBVEKQHVTO-UHFFFAOYSA-N

> <FORMULA>
C24H49O9P

> <MOLECULAR_WEIGHT>
512.6142

> <EXACT_MASS>
512.311419678

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.132020637993094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.905134947000001

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.347338041770165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
130.91950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-hydroxy-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061697
     RDKit          3D
1-Stearoylglycerophosphoglycerol
 83 82  0  0  0  0  0  0  0  0999 V2000
  -11.8608   -1.2909   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4666   -0.7390   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4199   -0.0776    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0659    0.3704    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603    1.0271   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.8804    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    1.5024    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    0.2336    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    0.4400    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.9219    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -1.5481    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.9237   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.0736   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.7143   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    0.7632   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    0.8261    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.5594   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    0.0643   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.0646   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.9597   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    0.3289    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.9598   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.6239    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.5705   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    0.5761    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.6452    1.3112 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8868    0.0341    2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    2.2581    1.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433   -0.1944    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008    0.5872    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    0.1049   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352   -1.2762   -0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    0.4649   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    0.0246   -2.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9787   -1.7354   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5861   -0.4713   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.0775   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4305    0.1853   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628   -1.3357   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8586   -0.7608    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0698    0.8535    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1588    0.9297    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043   -0.6028    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8902    1.4503   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372    0.1511   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409    2.9206    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    2.1048   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    1.3217    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.3738    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -0.0489    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -0.5987    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.7342    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.2019    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.6867    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -1.5276    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -2.5092    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -2.0719    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.2488   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -1.1027   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -2.1079   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   -0.4122   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.0264   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -1.2931    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.3912   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.9517    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.8435    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    0.1284    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.0824   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    1.6502   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    1.1647    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    0.2209    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -1.5578   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -2.3906    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -0.4295   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.4164   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733    2.8497    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846    1.6380    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587    0.2016    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.5813   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5200   -1.6174   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7277    1.4886   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2112   -0.2130   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2060    0.1341   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
M  END

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(18:0/0:0) is a phosphatidylglycerol. It is a gl
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  O   UNK     0       8.787  11.233   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.454  11.233   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.454   9.693   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.788  12.003   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.122  11.233   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      15.455  12.003   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      16.225  10.669   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.685  13.337   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.789  12.773   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.124  12.773   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.457  10.463   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.456  14.313   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   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                                                            
CONECT   34   12                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0061697
HETATM    1  C1  UNL     1     -11.861  -1.291  -1.074  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.467  -0.739  -0.863  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.420  -0.078   0.465  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.066   0.370   0.932  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.260   1.027  -0.145  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.161   1.880   0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.158   1.502   1.275  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.405   0.234   1.147  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.035   0.440   1.793  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.313  -0.922   1.772  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.573  -1.548   0.445  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.194  -0.924  -0.814  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.846  -1.074  -1.363  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.654  -0.714  -0.659  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.503   0.763  -0.274  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.943   0.826   0.239  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.823   0.559  -1.003  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.047   0.064  -0.432  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.177  -1.065  -0.009  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.163   0.960  -0.299  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.230   0.329   0.407  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.752  -0.960  -0.183  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.260  -1.624   1.080  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.273  -0.570  -0.647  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.355   0.576   0.096  1.00  0.00           O  
HETATM   26  P1  UNL     1       8.555   0.645   1.311  1.00  0.00           P  
HETATM   27  O5  UNL     1       7.887   0.034   2.569  1.00  0.00           O  
HETATM   28  O6  UNL     1       8.823   2.258   1.612  1.00  0.00           O  
HETATM   29  O7  UNL     1       9.843  -0.194   0.800  1.00  0.00           O  
HETATM   30  C22 UNL     1      11.001   0.587   0.502  1.00  0.00           C  
HETATM   31  C23 UNL     1      11.157   0.105  -0.949  1.00  0.00           C  
HETATM   32  O8  UNL     1      11.035  -1.276  -0.949  1.00  0.00           O  
HETATM   33  C24 UNL     1      12.405   0.465  -1.633  1.00  0.00           C  
HETATM   34  O9  UNL     1      12.208   0.025  -2.982  1.00  0.00           O  
HETATM   35  H1  UNL     1     -11.979  -1.735  -2.086  1.00  0.00           H  
HETATM   36  H2  UNL     1     -12.586  -0.471  -0.944  1.00  0.00           H  
HETATM   37  H3  UNL     1     -12.009  -2.078  -0.279  1.00  0.00           H  
HETATM   38  H4  UNL     1     -10.431   0.185  -1.632  1.00  0.00           H  
HETATM   39  H5  UNL     1      -9.663  -1.336  -1.186  1.00  0.00           H  
HETATM   40  H6  UNL     1     -10.859  -0.761   1.266  1.00  0.00           H  
HETATM   41  H7  UNL     1     -11.070   0.854   0.480  1.00  0.00           H  
HETATM   42  H8  UNL     1      -9.159   0.930   1.861  1.00  0.00           H  
HETATM   43  H9  UNL     1      -8.504  -0.603   1.208  1.00  0.00           H  
HETATM   44  H10 UNL     1      -8.890   1.450  -0.921  1.00  0.00           H  
HETATM   45  H11 UNL     1      -7.737   0.151  -0.756  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.541   2.921   0.605  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.553   2.105  -0.689  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.770   1.322   2.289  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.553   2.374   1.568  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.368  -0.049   0.092  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.878  -0.599   1.747  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.177   0.734   2.828  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.482   1.202   1.256  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.262  -0.687   1.953  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.709  -1.528   2.581  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.873  -2.509   0.540  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.571  -2.072   0.446  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.283   0.249  -0.704  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.955  -1.103  -1.623  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.704  -2.108  -1.849  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.847  -0.412  -2.331  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.260  -1.026  -1.165  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.572  -1.293   0.347  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.693   1.391  -1.111  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.126   0.952   0.618  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.100   1.843   0.597  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.067   0.128   1.040  1.00  0.00           H  
HETATM   68  H34 UNL     1       1.400   0.082  -1.829  1.00  0.00           H  
HETATM   69  H35 UNL     1       2.003   1.650  -1.399  1.00  0.00           H  
HETATM   70  H36 UNL     1       6.001   1.165   0.430  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.949   0.221   1.479  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.242  -1.558  -0.729  1.00  0.00           H  
HETATM   73  H39 UNL     1       6.752  -2.391   0.617  1.00  0.00           H  
HETATM   74  H40 UNL     1       7.155  -0.429  -1.703  1.00  0.00           H  
HETATM   75  H41 UNL     1       7.900  -1.416  -0.416  1.00  0.00           H  
HETATM   76  H42 UNL     1       8.273   2.850   0.989  1.00  0.00           H  
HETATM   77  H43 UNL     1      10.885   1.638   0.628  1.00  0.00           H  
HETATM   78  H44 UNL     1      11.859   0.202   1.042  1.00  0.00           H  
HETATM   79  H45 UNL     1      10.271   0.581  -1.459  1.00  0.00           H  
HETATM   80  H46 UNL     1      10.520  -1.617  -0.149  1.00  0.00           H  
HETATM   81  H47 UNL     1      12.728   1.489  -1.588  1.00  0.00           H  
HETATM   82  H48 UNL     1      13.211  -0.213  -1.213  1.00  0.00           H  
HETATM   83  H49 UNL     1      11.206   0.134  -3.180  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   70   71
CONECT   22   23   24   72
CONECT   23   73
CONECT   24   25   74   75
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   76
CONECT   29   30
CONECT   30   31   77   78
CONECT   31   32   33   79
CONECT   32   80
CONECT   33   34   81   82
CONECT   34   83
END

HMDB0061697
     RDKit          3D
1-Stearoylglycerophosphoglycerol
 83 82  0  0  0  0  0  0  0  0999 V2000
  -11.8608   -1.2909   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4666   -0.7390   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4199   -0.0776    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0659    0.3704    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603    1.0271   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.8804    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    1.5024    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    0.2336    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    0.4400    1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.9219    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -1.5481    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.9237   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.0736   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.7143   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    0.7632   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    0.8261    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.5594   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    0.0643   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.0646   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.9597   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    0.3289    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.9598   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.6239    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.5705   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    0.5761    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.6452    1.3112 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8868    0.0341    2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    2.2581    1.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433   -0.1944    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0008    0.5872    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    0.1049   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352   -1.2762   -0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    0.4649   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    0.0246   -2.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9787   -1.7354   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5861   -0.4713   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.0775   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4305    0.1853   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628   -1.3357   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8586   -0.7608    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0698    0.8535    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1588    0.9297    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043   -0.6028    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8902    1.4503   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372    0.1511   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409    2.9206    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    2.1048   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    1.3217    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.3738    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -0.0489    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -0.5987    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.7342    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.2019    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.6867    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -1.5276    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -2.5092    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708   -2.0719    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.2488   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -1.1027   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -2.1079   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   -0.4122   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.0264   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -1.2931    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.3912   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.9517    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.8435    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    0.1284    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.0824   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    1.6502   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    1.1647    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    0.2209    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -1.5578   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -2.3906    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -0.4295   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.4164   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733    2.8497    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846    1.6380    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587    0.2016    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.5813   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5200   -1.6174   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7277    1.4886   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2112   -0.2130   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2060    0.1341   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₉O₉P

Average Molecular Weight

512.6142

Monoisotopic Molecular Weight

512.311419678

IUPAC Name

(2,3-dihydroxypropoxy)[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid

Traditional Name

2,3-dihydroxypropoxy(2-hydroxy-3-(octadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO

InChI Identifier

InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)

InChI Key

HFJVKBVEKQHVTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Lysophosphatidylglycerols

Alternative Parents

Substituents

Monoacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Source

Exogenous

Exogenous (HMDB: HMDB0061697)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	4.02	ALOGPS
logP	4.91	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	130.92 m³·mol⁻¹	ChemAxon
Polarizability	59.13 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.759	31661259
DarkChem	[M-H]-	221.384	31661259
DeepCCS	[M+H]+	210.134	30932474
DeepCCS	[M-H]-	206.114	30932474
DeepCCS	[M-2H]-	242.656	30932474
DeepCCS	[M+Na]+	218.949	30932474
AllCCS	[M+H]+	230.3	32859911
AllCCS	[M+H-H2O]+	229.0	32859911
AllCCS	[M+NH4]+	231.6	32859911
AllCCS	[M+Na]+	232.0	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	227.2	32859911
AllCCS	[M+HCOO]-	230.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Stearoylglycerophosphoglycerol	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3819.7	Standard polar	33892256
1-Stearoylglycerophosphoglycerol	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3326.0	Standard non polar	33892256
1-Stearoylglycerophosphoglycerol	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	3783.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Stearoylglycerophosphoglycerol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C	3854.7	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C	3821.3	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,1TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C	3837.4	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,1TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C	3824.7	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	3780.5	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	3785.6	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)O[Si](C)(C)C	3801.4	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	3788.8	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TMS,isomer #5	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	3788.2	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TMS,isomer #6	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	3800.9	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3772.1	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3773.7	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3772.3	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3777.1	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,4TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3760.1	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,4TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3473.6	Standard non polar	33892256
1-Stearoylglycerophosphoglycerol,4TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3946.3	Standard polar	33892256
1-Stearoylglycerophosphoglycerol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)O[Si](C)(C)C(C)(C)C	4102.5	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C	4064.2	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C	4083.6	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C	4050.2	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4294.1	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4289.9	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4283.6	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4295.9	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4250.5	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4244.0	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4518.7	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4471.6	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4462.0	Semi standard non polar	33892256
1-Stearoylglycerophosphoglycerol,3TBDMS,isomer #4	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4466.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Stearoylglycerophosphoglycerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pa-4940400000-b3025a16259a9800020d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Stearoylglycerophosphoglycerol GC-MS (2 TMS) - 70eV, Positive	splash10-0006-3291035000-f08e8ed07c19d70293b1	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 10V, Positive-QTOF	splash10-07fs-6293540000-160bab5f977b7291bd6e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 20V, Positive-QTOF	splash10-05r0-9382200000-98f2ced18cc9da5e0111	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 40V, Positive-QTOF	splash10-0a6r-9241000000-5c02061344195b9fb3a2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 10V, Negative-QTOF	splash10-02ai-0190220000-2591143d742752de627a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 20V, Negative-QTOF	splash10-00pi-5390100000-2f52829519e708d8e858	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 40V, Negative-QTOF	splash10-004i-9110000000-ce5978124d83286d2aab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 10V, Negative-QTOF	splash10-03di-0000090000-dacfb23d9b1367d2d7f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 20V, Negative-QTOF	splash10-03di-0000090000-dacfb23d9b1367d2d7f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Stearoylglycerophosphoglycerol 40V, Negative-QTOF	splash10-03f0-0190260000-3de25b01664acdff86c4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

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

10029397

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-Stearoylglycerophosphoglycerol (HMDB0061697)

MOL for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

3D MOL for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

3D SDF for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

3D-SDF for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

PDB for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

3D PDB for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

SMILES for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

INCHI for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

Structure for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

3D Structure for HMDB0061697 (1-Stearoylglycerophosphoglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra