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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 06:01:27 UTC

Update Date

2022-11-30 20:07:17 UTC

HMDB ID

HMDB0290726

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d20:1/6 keto-PGF1alpha)

Description

SM(d20:1/6 keto-PGF1alpha) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d20:1/6 keto-PGF1alpha) consists of a sphingosine backbone and a 6-Keto-prostaglandin F1alpha chain. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SM has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition, it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2, an enzyme that breaks down sphingomyelin into ceramide, has been found to localize exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme sphingomyelinase, which causes the accumulation of sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.

Structure

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


  Mrv1652309162108012D          

 58 58  0  0  1  0            999 V2000
   -6.2963   -4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -5.0890    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1694   -4.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -6.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -7.5640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -7.5640    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9779   -7.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -8.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -8.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -9.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529  -10.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1529  -10.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819  -10.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963   -8.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4397  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687  -10.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5832   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2976  -10.0390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3839  -10.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7708  -11.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1908  -11.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6033  -10.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4238  -10.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0513   -9.7034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2228   -8.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6097   -8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7813   -7.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1682   -6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5659   -7.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7374   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5220   -6.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6936   -5.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4782   -5.1587    0.0000 C   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
  2  4  1  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END

HMDB0290726
     RDKit          3D
SM(d20:1/6 keto-PGF1alpha)
143143  0  0  0  0  0  0  0  0999 V2000
    0.1525    0.2570   -7.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.5703   -8.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.4286   -8.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -0.8854   -7.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -1.5085   -6.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -2.8135   -6.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -3.5368   -5.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -4.0775   -5.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -3.1507   -5.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -4.0105   -4.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -3.2068   -4.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -2.0639   -3.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.2820   -4.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -0.1389   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.7086   -3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    1.8281   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    1.9929   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    3.1420   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6004    4.3087   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    2.9715    0.7619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6990    4.2045    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    4.4132    2.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    5.8269    3.3589 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6127    6.8477    2.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    5.3855    4.9643 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0210    6.3422    3.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    7.0974    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    7.5838    4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    6.5584    4.0343 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1573    5.6865    5.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    7.2365    3.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    5.7622    2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    1.8246    1.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    1.0149    2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    1.3613    1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -0.1382    2.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -0.8504    3.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.4066    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -2.1464    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -1.3115    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.6697    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.2613    4.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.3668    4.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8303   -1.3145    6.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6269   -1.8430    6.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.1534    6.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.6843    5.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4235    1.9624    5.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.2983    4.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0680   -0.7419    3.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.9583    3.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -2.2854    3.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8027   -1.3569    4.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -2.2637    2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130   -3.2432    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -4.6695    1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -5.6055    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -7.0085    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -0.6790   -8.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    0.3349   -6.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.0602   -7.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    1.6347   -9.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -0.0317   -9.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.1649   -7.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    0.8410   -9.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -1.5804   -8.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.7948   -7.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.7690   -7.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -0.7767   -5.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386   -2.6138   -6.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -3.5177   -7.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -2.7679   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -4.3153   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -4.8382   -5.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -4.6763   -4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -2.7844   -6.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -2.3415   -4.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -4.5482   -3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -4.7717   -5.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -3.9138   -4.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -2.7844   -5.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -2.5150   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -1.4184   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -1.9426   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.9539   -5.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.4932   -3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.5924   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    0.0887   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    1.1057   -4.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    2.5285   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308    1.2896   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8408    3.2886    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    4.6821   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.8472    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    3.9570    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    5.0932    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    7.9937    4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    6.5608    5.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    8.2098    5.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    8.2547    3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    5.0624    5.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    6.3320    6.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    5.0773    5.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    7.5566    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    6.4542    4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    8.0718    4.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    6.2426    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    4.7634    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    5.5706    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    1.5504    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    0.2842    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.8310    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.6803    3.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.0859    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -0.7117    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -2.2101    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.9828    2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -2.5015    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.3690    4.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -2.1341    4.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -2.3648    4.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.8913    6.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -2.7607    7.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.2199    7.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.6765    6.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    0.6577    5.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.2975    5.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.3387    3.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    0.0357    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -2.7672    4.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446   -3.2914    3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155   -1.7424    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595   -2.5193    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5035   -4.9767    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -5.5956   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1535   -6.9175    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6177   -7.4959    0.9023 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
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 17 18  1  0
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 22 23  1  0
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 23 25  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 29 32  1  0
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 46 47  1  0
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 49 50  1  0
 50 51  2  0
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 54 55  1  0
 55 56  1  0
 56 57  1  0
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 49 43  1  0
  1 59  1  0
  1 60  1  0
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 16 90  1  0
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 18 92  1  1
 19 93  1  0
 20 94  1  6
 21 95  1  0
 21 96  1  0
 27 97  1  0
 27 98  1  0
 28 99  1  0
 28100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 32109  1  0
 33110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 42119  1  0
 42120  1  0
 43121  1  6
 44122  1  1
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  1
 48127  1  0
 49128  1  6
 50129  1  0
 51130  1  0
 52131  1  1
 53132  1  0
 54133  1  0
 54134  1  0
 55135  1  0
 55136  1  0
 56137  1  0
 56138  1  0
 57139  1  0
 57140  1  0
 58141  1  0
 58142  1  0
 58143  1  0
M  CHG  2  25  -1  29   1
M  END


  Mrv1652309162108012D          

 58 58  0  0  1  0            999 V2000
   -6.2963   -4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -5.0890    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1694   -4.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -6.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -7.5640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -7.5640    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9779   -7.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -8.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -8.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -9.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1529  -10.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1529  -10.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819  -10.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963   -8.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4397  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687  -10.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687  -10.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5832   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2976  -10.0390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3839  -10.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7708  -11.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1908  -11.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6033  -10.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4238  -10.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0513   -9.7034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2228   -8.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6097   -8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7813   -7.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1682   -6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5659   -7.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7374   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5220   -6.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6936   -5.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4782   -5.1587    0.0000 C   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
  2  4  1  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0290726

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-28-42(50)41(36-57-58(54,55)56-33-32-47(3,4)5)46-45(53)29-25-24-27-38(49)34-40-39(43(51)35-44(40)52)31-30-37(48)26-22-9-7-2/h23,28,30-31,37,39-44,48,50-52H,6-22,24-27,29,32-36H2,1-5H3,(H-,46,53,54,55)/b28-23+,31-30+/t37-,39+,40+,41-,42+,43+,44-/m0/s1

> <INCHI_KEY>
LJIRSBJKJBVKPF-FXJHGXDZSA-N

> <FORMULA>
C45H85N2O10P

> <MOLECULAR_WEIGHT>
845.153

> <EXACT_MASS>
844.594183943

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.62238113933888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyicos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.4023706418615864

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.234402646829999

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8652947918381058

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9482964092074336

> <JCHEM_POLAR_SURFACE_AREA>
185.67999999999998

> <JCHEM_REFRACTIVITY>
246.05580000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyicos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290726
     RDKit          3D
SM(d20:1/6 keto-PGF1alpha)
143143  0  0  0  0  0  0  0  0999 V2000
    0.1525    0.2570   -7.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.5703   -8.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.4286   -8.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -0.8854   -7.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -1.5085   -6.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -2.8135   -6.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  25  -1  29   1
M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  C   UNK     0     -11.753  -8.729   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -10.419  -9.499   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -9.649  -8.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.189 -10.833   0.000  0.00  0.00           C+0
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HETATM    9  O   UNK     0      -6.212 -14.119   0.000  0.00  0.00           O-1
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HETATM   11  O   UNK     0      -7.752 -15.659   0.000  0.00  0.00           O+0
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HETATM   22  C   UNK     0       1.584 -17.969   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.917 -18.739   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.251 -17.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.585 -18.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.918 -17.969   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.252 -18.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.586 -17.969   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.919 -18.739   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.253 -17.969   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.587 -18.739   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.920 -17.969   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -10.419 -18.739   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -11.753 -17.969   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.753 -16.429   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.087 -18.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.421 -17.969   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.754 -18.739   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.088 -17.969   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.422 -18.739   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -18.422 -20.279   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -19.755 -17.969   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.089 -18.739   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.250 -20.271   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -20.105 -21.301   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -22.756 -20.591   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -23.526 -19.257   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -25.058 -19.096   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -22.496 -18.113   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.816 -16.607   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.672 -15.576   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.992 -14.070   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -20.847 -13.039   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -23.456 -13.594   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -23.777 -12.088   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -25.241 -11.612   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.561 -10.105   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.026  -9.629   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   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                                                            
CONECT   33   13   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   43   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

COMPND    HMDB0290726
HETATM    1  C1  UNL     1       0.153   0.257  -7.778  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.931   0.570  -8.766  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.323   0.429  -8.292  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.838  -0.885  -7.877  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.099  -1.509  -6.703  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.730  -2.814  -6.321  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.219  -3.537  -5.151  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.857  -4.077  -5.051  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.305  -3.151  -5.129  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.559  -4.010  -4.866  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.824  -3.207  -4.944  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.846  -2.064  -3.957  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.157  -1.282  -4.075  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.096  -0.139  -3.100  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.339   0.709  -3.134  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.192   1.828  -2.199  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.028   1.993  -1.199  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.888   3.142  -0.235  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.600   4.309  -0.971  1.00  0.00           O  
HETATM   20  C19 UNL     1       4.804   2.972   0.762  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.699   4.205   1.642  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.839   4.413   2.407  1.00  0.00           O  
HETATM   23  P1  UNL     1       5.623   5.827   3.359  1.00  0.00           P  
HETATM   24  O3  UNL     1       6.613   6.848   2.905  1.00  0.00           O  
HETATM   25  O4  UNL     1       5.895   5.386   4.964  1.00  0.00           O1-
HETATM   26  O5  UNL     1       4.021   6.342   3.191  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.615   7.097   4.270  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.203   7.584   4.143  1.00  0.00           C  
HETATM   29  N1  UNL     1       1.209   6.558   4.034  1.00  0.00           N1+
HETATM   30  C23 UNL     1       1.157   5.687   5.196  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.093   7.236   3.996  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.296   5.762   2.831  1.00  0.00           C  
HETATM   33  N2  UNL     1       5.005   1.825   1.627  1.00  0.00           N  
HETATM   34  C26 UNL     1       3.907   1.015   2.050  1.00  0.00           C  
HETATM   35  O6  UNL     1       2.766   1.361   1.631  1.00  0.00           O  
HETATM   36  C27 UNL     1       4.168  -0.138   2.924  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.882  -0.850   3.238  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.268  -1.407   1.995  1.00  0.00           C  
HETATM   39  C30 UNL     1       0.988  -2.146   2.244  1.00  0.00           C  
HETATM   40  C31 UNL     1      -0.102  -1.312   2.850  1.00  0.00           C  
HETATM   41  O7  UNL     1      -0.804  -0.670   2.088  1.00  0.00           O  
HETATM   42  C32 UNL     1      -0.330  -1.261   4.293  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.783  -1.367   4.719  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.830  -1.314   6.251  1.00  0.00           C  
HETATM   45  O8  UNL     1      -0.627  -1.843   6.706  1.00  0.00           O  
HETATM   46  C35 UNL     1      -1.979   0.153   6.549  1.00  0.00           C  
HETATM   47  C36 UNL     1      -2.812   0.684   5.438  1.00  0.00           C  
HETATM   48  O9  UNL     1      -2.423   1.962   5.092  1.00  0.00           O  
HETATM   49  C37 UNL     1      -2.686  -0.298   4.252  1.00  0.00           C  
HETATM   50  C38 UNL     1      -4.068  -0.742   3.869  1.00  0.00           C  
HETATM   51  C39 UNL     1      -4.543  -1.958   3.926  1.00  0.00           C  
HETATM   52  C40 UNL     1      -5.927  -2.285   3.519  1.00  0.00           C  
HETATM   53  O10 UNL     1      -6.803  -1.357   4.075  1.00  0.00           O  
HETATM   54  C41 UNL     1      -6.107  -2.264   2.021  1.00  0.00           C  
HETATM   55  C42 UNL     1      -5.213  -3.243   1.319  1.00  0.00           C  
HETATM   56  C43 UNL     1      -5.464  -4.669   1.755  1.00  0.00           C  
HETATM   57  C44 UNL     1      -4.521  -5.606   1.016  1.00  0.00           C  
HETATM   58  C45 UNL     1      -4.848  -7.008   1.520  1.00  0.00           C  
HETATM   59  H1  UNL     1       0.705  -0.679  -8.028  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.178   0.335  -6.731  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.955   1.060  -7.920  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.789   1.635  -9.134  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.734  -0.032  -9.699  1.00  0.00           H  
HETATM   64  H6  UNL     1      -2.509   1.165  -7.451  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.978   0.841  -9.125  1.00  0.00           H  
HETATM   66  H8  UNL     1      -2.794  -1.580  -8.771  1.00  0.00           H  
HETATM   67  H9  UNL     1      -3.938  -0.795  -7.666  1.00  0.00           H  
HETATM   68  H10 UNL     1      -1.109  -1.769  -7.139  1.00  0.00           H  
HETATM   69  H11 UNL     1      -2.075  -0.777  -5.890  1.00  0.00           H  
HETATM   70  H12 UNL     1      -3.839  -2.614  -6.220  1.00  0.00           H  
HETATM   71  H13 UNL     1      -2.677  -3.518  -7.206  1.00  0.00           H  
HETATM   72  H14 UNL     1      -2.317  -2.768  -4.275  1.00  0.00           H  
HETATM   73  H15 UNL     1      -2.986  -4.315  -4.794  1.00  0.00           H  
HETATM   74  H16 UNL     1      -0.759  -4.838  -5.903  1.00  0.00           H  
HETATM   75  H17 UNL     1      -0.811  -4.676  -4.080  1.00  0.00           H  
HETATM   76  H18 UNL     1       0.480  -2.784  -6.157  1.00  0.00           H  
HETATM   77  H19 UNL     1       0.185  -2.342  -4.419  1.00  0.00           H  
HETATM   78  H20 UNL     1       1.504  -4.548  -3.923  1.00  0.00           H  
HETATM   79  H21 UNL     1       1.551  -4.772  -5.679  1.00  0.00           H  
HETATM   80  H22 UNL     1       3.669  -3.914  -4.783  1.00  0.00           H  
HETATM   81  H23 UNL     1       2.894  -2.784  -5.985  1.00  0.00           H  
HETATM   82  H24 UNL     1       2.747  -2.515  -2.941  1.00  0.00           H  
HETATM   83  H25 UNL     1       1.978  -1.418  -4.124  1.00  0.00           H  
HETATM   84  H26 UNL     1       5.025  -1.943  -3.879  1.00  0.00           H  
HETATM   85  H27 UNL     1       4.216  -0.954  -5.132  1.00  0.00           H  
HETATM   86  H28 UNL     1       3.230   0.493  -3.352  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.037  -0.592  -2.089  1.00  0.00           H  
HETATM   88  H30 UNL     1       6.246   0.089  -2.928  1.00  0.00           H  
HETATM   89  H31 UNL     1       5.460   1.106  -4.172  1.00  0.00           H  
HETATM   90  H32 UNL     1       4.384   2.529  -2.330  1.00  0.00           H  
HETATM   91  H33 UNL     1       6.831   1.290  -1.070  1.00  0.00           H  
HETATM   92  H34 UNL     1       6.841   3.289   0.268  1.00  0.00           H  
HETATM   93  H35 UNL     1       6.481   4.682  -1.295  1.00  0.00           H  
HETATM   94  H36 UNL     1       3.776   2.847   0.319  1.00  0.00           H  
HETATM   95  H37 UNL     1       3.885   3.957   2.389  1.00  0.00           H  
HETATM   96  H38 UNL     1       4.378   5.093   1.065  1.00  0.00           H  
HETATM   97  H39 UNL     1       4.266   7.994   4.322  1.00  0.00           H  
HETATM   98  H40 UNL     1       3.735   6.561   5.238  1.00  0.00           H  
HETATM   99  H41 UNL     1       1.958   8.210   5.029  1.00  0.00           H  
HETATM  100  H42 UNL     1       2.076   8.255   3.260  1.00  0.00           H  
HETATM  101  H43 UNL     1       2.047   5.062   5.298  1.00  0.00           H  
HETATM  102  H44 UNL     1       1.022   6.332   6.086  1.00  0.00           H  
HETATM  103  H45 UNL     1       0.224   5.077   5.099  1.00  0.00           H  
HETATM  104  H46 UNL     1      -0.237   7.557   2.942  1.00  0.00           H  
HETATM  105  H47 UNL     1      -0.879   6.454   4.169  1.00  0.00           H  
HETATM  106  H48 UNL     1      -0.151   8.072   4.708  1.00  0.00           H  
HETATM  107  H49 UNL     1       1.927   6.243   2.038  1.00  0.00           H  
HETATM  108  H50 UNL     1       1.744   4.763   3.021  1.00  0.00           H  
HETATM  109  H51 UNL     1       0.282   5.571   2.440  1.00  0.00           H  
HETATM  110  H52 UNL     1       5.957   1.550   1.971  1.00  0.00           H  
HETATM  111  H53 UNL     1       4.627   0.284   3.868  1.00  0.00           H  
HETATM  112  H54 UNL     1       4.924  -0.831   2.477  1.00  0.00           H  
HETATM  113  H55 UNL     1       3.145  -1.680   3.938  1.00  0.00           H  
HETATM  114  H56 UNL     1       2.229  -0.086   3.725  1.00  0.00           H  
HETATM  115  H57 UNL     1       2.176  -0.712   1.153  1.00  0.00           H  
HETATM  116  H58 UNL     1       2.998  -2.210   1.638  1.00  0.00           H  
HETATM  117  H59 UNL     1       1.161  -2.983   2.964  1.00  0.00           H  
HETATM  118  H60 UNL     1       0.599  -2.501   1.258  1.00  0.00           H  
HETATM  119  H61 UNL     1       0.150  -0.369   4.799  1.00  0.00           H  
HETATM  120  H62 UNL     1       0.176  -2.134   4.787  1.00  0.00           H  
HETATM  121  H63 UNL     1      -2.111  -2.365   4.420  1.00  0.00           H  
HETATM  122  H64 UNL     1      -2.696  -1.891   6.642  1.00  0.00           H  
HETATM  123  H65 UNL     1      -0.830  -2.761   7.028  1.00  0.00           H  
HETATM  124  H66 UNL     1      -2.490   0.220   7.554  1.00  0.00           H  
HETATM  125  H67 UNL     1      -1.004   0.676   6.660  1.00  0.00           H  
HETATM  126  H68 UNL     1      -3.881   0.658   5.801  1.00  0.00           H  
HETATM  127  H69 UNL     1      -1.636   2.297   5.617  1.00  0.00           H  
HETATM  128  H70 UNL     1      -2.296   0.339   3.428  1.00  0.00           H  
HETATM  129  H71 UNL     1      -4.773   0.036   3.497  1.00  0.00           H  
HETATM  130  H72 UNL     1      -3.940  -2.767   4.279  1.00  0.00           H  
HETATM  131  H73 UNL     1      -6.245  -3.291   3.873  1.00  0.00           H  
HETATM  132  H74 UNL     1      -7.716  -1.742   4.093  1.00  0.00           H  
HETATM  133  H75 UNL     1      -7.159  -2.519   1.761  1.00  0.00           H  
HETATM  134  H76 UNL     1      -5.907  -1.259   1.608  1.00  0.00           H  
HETATM  135  H77 UNL     1      -5.472  -3.193   0.233  1.00  0.00           H  
HETATM  136  H78 UNL     1      -4.161  -2.952   1.413  1.00  0.00           H  
HETATM  137  H79 UNL     1      -5.208  -4.742   2.832  1.00  0.00           H  
HETATM  138  H80 UNL     1      -6.504  -4.977   1.619  1.00  0.00           H  
HETATM  139  H81 UNL     1      -4.636  -5.596  -0.067  1.00  0.00           H  
HETATM  140  H82 UNL     1      -3.470  -5.408   1.319  1.00  0.00           H  
HETATM  141  H83 UNL     1      -5.154  -6.918   2.596  1.00  0.00           H  
HETATM  142  H84 UNL     1      -3.931  -7.620   1.493  1.00  0.00           H  
HETATM  143  H85 UNL     1      -5.618  -7.496   0.902  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   17   90
CONECT   17   18   91
CONECT   18   19   20   92
CONECT   19   93
CONECT   20   21   33   94
CONECT   21   22   95   96
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   97   98
CONECT   28   29   99  100
CONECT   29   30   31   32
CONECT   30  101  102  103
CONECT   31  104  105  106
CONECT   32  107  108  109
CONECT   33   34  110
CONECT   34   35   35   36
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39  115  116
CONECT   39   40  117  118
CONECT   40   41   41   42
CONECT   42   43  119  120
CONECT   43   44   49  121
CONECT   44   45   46  122
CONECT   45  123
CONECT   46   47  124  125
CONECT   47   48   49  126
CONECT   48  127
CONECT   49   50  128
CONECT   50   51   51  129
CONECT   51   52  130
CONECT   52   53   54  131
CONECT   53  132
CONECT   54   55  133  134
CONECT   55   56  135  136
CONECT   56   57  137  138
CONECT   57   58  139  140
CONECT   58  141  142  143
END

HMDB0290726
     RDKit          3D
SM(d20:1/6 keto-PGF1alpha)
143143  0  0  0  0  0  0  0  0999 V2000
    0.1525    0.2570   -7.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  25  -1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SM(D20:1/6 keto-PGF1a)	Generator
SM(D20:1/6 keto-PGF1α)	Generator

Chemical Formula

C₄₅H₈₅N₂O₁₀P

Average Molecular Weight

845.153

Monoisotopic Molecular Weight

844.594183943

IUPAC Name

(2-{[(2S,3R,4E)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyicos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E)-2-{7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanamido}-3-hydroxyicos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C45H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-28-42(50)41(36-57-58(54,55)56-33-32-47(3,4)5)46-45(53)29-25-24-27-38(49)34-40-39(43(51)35-44(40)52)31-30-37(48)26-22-9-7-2/h23,28,30-31,37,39-44,48,50-52H,6-22,24-27,29,32-36H2,1-5H3,(H-,46,53,54,55)/b28-23+,31-30+/t37-,39+,40+,41-,42+,43+,44-/m0/s1

InChI Key

LJIRSBJKJBVKPF-FXJHGXDZSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Pick's disease (PMID: 32310589)
Diabetes mellitus type 2 (PMID: 30310470)
Diabetes mellitus type 1 (PMID: 30310470)
Insulin resistance (PMID: 21844222)
Atherosclerosis (PMID: 17963772)

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (PMID: 30310470)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (PMID: 9009829)

cell membrane (PMID: 9009829)
golgi apparatus membrane (PMID: 11062253)

Cell

All cells and tissues (HMDB: HMDB0290726)

Process

Naturally occurring process

Biological process

Cellular process

Signal transduction (PMID: 8086039)

Role

Biological role

Nutrient

Nutrient (PMID: 23684760)

Industrial application

Pharmaceutical industry

Biomarker

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
logP	3.24	ALOGPS
logP	3.4	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.68 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	246.06 m³·mol⁻¹	ChemAxon
Polarizability	100.62 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	299.271	32859911
AllCCS	[M+H-H2O]+	299.3	32859911
AllCCS	[M+Na]+	299.194	32859911
AllCCS	[M+NH4]+	299.215	32859911
AllCCS	[M-H]-	295.787	32859911
AllCCS	[M+Na-2H]-	299.78	32859911
AllCCS	[M+HCOO]-	304.188	32859911
DeepCCS	[M+H]+	294.28	30932474
DeepCCS	[M-H]-	292.557	30932474
DeepCCS	[M-2H]-	326.895	30932474
DeepCCS	[M+Na]+	300.704	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 10V, Positive-QTOF	splash10-000t-0600000090-b9d166a33c1c9f3bcf36	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 20V, Positive-QTOF	splash10-000t-0600000090-b9d166a33c1c9f3bcf36	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 40V, Positive-QTOF	splash10-001i-0900000030-e1bd8700926bc6513659	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 10V, Positive-QTOF	splash10-0udi-0000001190-76afd76e31cc30fe0bf4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 20V, Positive-QTOF	splash10-0vi0-0000009290-529956931be61baa6e48	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 40V, Positive-QTOF	splash10-014i-0000009110-13043389b5d99d6a6f57	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 10V, Positive-QTOF	splash10-014i-0000001090-c437e163537a7c4ca8ac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 20V, Positive-QTOF	splash10-0160-0000007090-2bc76528fb65e3a1bf40	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d20:1/6 keto-PGF1alpha) 40V, Positive-QTOF	splash10-001i-0000009020-6bbb134d202df7d166f3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

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

Not Available

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

Not Available

Showing metabocard for SM(d20:1/6 keto-PGF1alpha) (HMDB0290726)

MOL for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

3D MOL for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

3D SDF for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

3D-SDF for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

PDB for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

3D PDB for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

SMILES for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

INCHI for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

Structure for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

3D Structure for HMDB0290726 (SM(d20:1/6 keto-PGF1alpha))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra