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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 03:23:44 UTC

Update Date

2022-11-30 20:07:08 UTC

HMDB ID

HMDB0290372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15))

Description

SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) consists of a sphingosine backbone and a 15-oxo-eicosatetraenoyl 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

SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309162105242D          

 53 52  0  0  1  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.7721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4700    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2381    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9522    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6663    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3804    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0945    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6974   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4115   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5539   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2680   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9821   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6962   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4104   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  1  1  0  0  0  0
  4 32  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END

HMDB0290372
     RDKit          3D
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15))
127126  0  0  0  0  0  0  0  0999 V2000
   -4.7739    0.9324    5.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.8263    6.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.0103    7.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    0.6318    7.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -0.1549    7.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.5584    7.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.7073    5.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.0428    5.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.5907    6.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -3.0447    5.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -3.3742    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -4.8581    4.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -5.1822    2.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.0202    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -6.3746    0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0430   -7.5433    0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -5.2253   -0.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1964   -4.8112    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -3.5966   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -2.9218    0.1433 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6812   -2.6311   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -3.9375    1.0580 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7358   -1.4062    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.8123    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.4884    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.2626    0.7664 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6091    1.4845    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.5283    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.5124   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -5.3524   -1.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -4.2049   -2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -3.1075   -1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -4.2065   -3.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -2.7838   -4.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -2.2259   -3.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.8652   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.5735   -5.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.5074   -5.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -1.7221   -7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.2467   -8.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -0.3141   -8.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    0.8666   -8.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.0879   -8.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    2.4614   -7.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    3.7490   -6.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    4.1378   -5.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    3.2480   -4.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    5.5739   -5.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    5.7148   -3.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    7.1719   -3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    7.2651   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    8.7242   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.8852    4.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    0.9785    4.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.0375    4.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    0.4228    6.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    1.8562    7.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.0225    8.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.0621    7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.8426    6.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    1.6228    7.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.4096    7.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2193    8.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.0666    7.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -2.0932    7.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.3134    5.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -2.7899    5.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.2243    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.0590    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.3397    7.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -1.0286    5.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -3.3250    6.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.6916    6.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -3.0054    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.8418    4.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -5.4636    4.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -5.1768    4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -4.7147    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -6.4745    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -6.4946    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -8.3072    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -4.3150    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -5.5711   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -4.8243    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -0.6735   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.5748    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.1144    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    0.2607    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.9912    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.0004    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.4577    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    2.3970   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    3.1936    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    2.9883   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.2785   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.0484   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.4452    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -6.2380   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -4.8006   -4.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -4.6346   -4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -2.8045   -5.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -2.1737   -3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.1454   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -2.9775   -4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -0.0126   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.4938   -5.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -2.5157   -5.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0458   -2.4503   -7.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1132   -0.0965   -7.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8567   -8.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.7243  -10.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.9347   -9.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.7713   -6.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8859    6.1964   -5.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    5.3436   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    5.1210   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4041    6.8871   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3160    9.0841   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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 52127  1  0
M  CHG  2  22  -1  26   1
M  END

SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309162105242D          

 53 52  0  0  1  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1679    0.0574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.1845    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2381    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9522    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6663    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3804    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5539   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.6962   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4104   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  1  1  0  0  0  0
  4 32  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9  6  1  0  0  0  0
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 16 17  1  1  0  0  0
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 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
HMDB0290372

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H75N2O7P/c1-6-8-10-11-12-13-14-17-20-23-26-30-34-41(46)40(38-51-52(48,49)50-37-36-44(3,4)5)43-42(47)35-31-27-24-21-18-15-16-19-22-25-29-33-39(45)32-28-9-7-2/h15-16,21-22,24-25,29-30,33-34,40-41,46H,6-14,17-20,23,26-28,31-32,35-38H2,1-5H3,(H-,43,47,48,49)/b16-15-,24-21-,25-22-,33-29+,34-30+/t40-,41+/m0/s1

> <INCHI_KEY>
CYTGEAORAUZJLG-XNVDSOOISA-N

> <FORMULA>
C42H75N2O7P

> <MOLECULAR_WEIGHT>
751.043

> <EXACT_MASS>
750.531189761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1476096049744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
6.0426045301949225

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.464219447028835

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8651486981468741

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0552974715430352

> <JCHEM_POLAR_SURFACE_AREA>
124.99000000000001

> <JCHEM_REFRACTIVITY>
232.8294000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290372
     RDKit          3D
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15))
127126  0  0  0  0  0  0  0  0999 V2000
   -4.7739    0.9324    5.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.8263    6.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.0103    7.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    0.6318    7.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -0.1549    7.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.5584    7.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.7073    5.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.0428    5.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.5907    6.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -3.0447    5.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -3.3742    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -4.8581    4.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -5.1822    2.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.0202    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -6.3746    0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0430   -7.5433    0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -5.2253   -0.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1964   -4.8112    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -3.5966   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -2.9218    0.1433 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6812   -2.6311   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -3.9375    1.0580 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7358   -1.4062    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.8123    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.4884    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.2626    0.7664 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6091    1.4845    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.5283    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.5124   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -5.3524   -1.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7910   -3.1075   -1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4658   -2.7838   -4.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -2.2259   -3.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.8652   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.5735   -5.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.5074   -5.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3658    8.7242   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7912    0.9785    4.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.0375    4.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    0.4228    6.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    1.8562    7.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.0225    8.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.0621    7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.8426    6.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    1.6228    7.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.4096    7.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2193    8.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.0666    7.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -2.0932    7.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.3134    5.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -2.7899    5.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4302   -1.3397    7.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -1.0286    5.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -3.3250    6.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.6916    6.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -3.0054    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.8418    4.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7867   -6.4745    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -6.4946    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -8.3072    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -4.3150    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -5.5711   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -4.8243    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -0.6735   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.5748    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.1144    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    0.2607    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.9912    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.0004    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.4577    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    2.3970   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    3.1936    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    2.9883   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.2785   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.0484   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.4452    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -6.2380   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -4.8006   -4.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -4.6346   -4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -2.8045   -5.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -2.1737   -3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.1454   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -2.9775   -4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -0.0126   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.4938   -5.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -2.5157   -5.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -1.0806   -5.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -2.4503   -7.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.5919   -9.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.0965   -7.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8567   -8.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.7243  -10.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.9347   -9.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.7713   -6.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.4819   -7.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.9079   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    6.1964   -5.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4111    7.7936   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    7.5653   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    6.8871   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    6.6686   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    8.7995   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    9.3407   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    9.0841   -1.4680 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 14 79  1  0
 15 80  1  1
 16 81  1  0
 17 82  1  6
 18 83  1  0
 18 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 27 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 29 97  1  0
 30 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 48117  1  0
 48118  1  0
 49119  1  0
 49120  1  0
 50121  1  0
 50122  1  0
 51123  1  0
 51124  1  0
 52125  1  0
 52126  1  0
 52127  1  0
M  CHG  2  22  -1  26   1
M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15))              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -5.217  -0.663   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.226   2.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.879   1.441   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       4.109   0.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.113   3.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.779   1.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.112   0.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.445   1.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.778   0.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.111   1.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.444   0.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.777   1.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.110   0.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.443   1.440   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -25.834   0.778   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -28.500  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -29.833  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -31.166  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -32.499  -1.433   0.000  0.00  0.00           C+0
CONECT    1    3    4   16    2                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   32                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10    6                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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                                                            
CONECT   32    4   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0290372
HETATM    1  C1  UNL     1      -4.774   0.932   5.198  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.968   0.826   6.682  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.913  -0.010   7.365  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.565   0.632   7.111  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.449  -0.155   7.774  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.326  -1.558   7.307  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.049  -1.707   5.839  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.233  -1.043   5.411  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.449  -1.591   6.108  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.696  -3.045   5.884  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.910  -3.374   4.430  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.165  -4.858   4.251  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.372  -5.182   2.798  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.592  -6.020   2.157  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.758  -6.375   0.708  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.043  -7.543   0.434  1.00  0.00           O  
HETATM   17  C16 UNL     1       1.222  -5.225  -0.069  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.196  -4.811   0.372  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.470  -3.597  -0.236  1.00  0.00           O  
HETATM   20  P1  UNL     1      -1.945  -2.922   0.143  1.00  0.00           P  
HETATM   21  O3  UNL     1      -2.681  -2.631  -1.164  1.00  0.00           O  
HETATM   22  O4  UNL     1      -2.936  -3.938   1.058  1.00  0.00           O1-
HETATM   23  O5  UNL     1      -1.736  -1.406   0.907  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.540  -0.812   0.409  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.370   0.488   1.108  1.00  0.00           C  
HETATM   26  N1  UNL     1       0.770   1.263   0.766  1.00  0.00           N1+
HETATM   27  C20 UNL     1       1.609   1.485   1.952  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.474   2.528   0.117  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.607   0.512  -0.150  1.00  0.00           C  
HETATM   30  N2  UNL     1       1.245  -5.352  -1.502  1.00  0.00           N  
HETATM   31  C23 UNL     1       1.551  -4.205  -2.309  1.00  0.00           C  
HETATM   32  O6  UNL     1       1.791  -3.107  -1.694  1.00  0.00           O  
HETATM   33  C24 UNL     1       1.602  -4.207  -3.769  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.466  -2.784  -4.335  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.098  -2.226  -3.931  1.00  0.00           C  
HETATM   36  C27 UNL     1      -0.149  -0.865  -4.421  1.00  0.00           C  
HETATM   37  C28 UNL     1      -1.142  -0.573  -5.220  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.126  -1.507  -5.740  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.205  -1.722  -7.189  1.00  0.00           C  
HETATM   40  C31 UNL     1      -1.510  -1.247  -8.142  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.376  -0.314  -8.163  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.723   0.867  -8.991  1.00  0.00           C  
HETATM   43  C34 UNL     1      -0.649   2.088  -8.580  1.00  0.00           C  
HETATM   44  C35 UNL     1      -0.207   2.461  -7.262  1.00  0.00           C  
HETATM   45  C36 UNL     1      -0.177   3.749  -6.882  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.269   4.138  -5.554  1.00  0.00           C  
HETATM   47  O7  UNL     1       0.640   3.248  -4.760  1.00  0.00           O  
HETATM   48  C38 UNL     1       0.284   5.574  -5.139  1.00  0.00           C  
HETATM   49  C39 UNL     1       0.806   5.715  -3.739  1.00  0.00           C  
HETATM   50  C40 UNL     1       0.814   7.172  -3.323  1.00  0.00           C  
HETATM   51  C41 UNL     1       1.345   7.265  -1.927  1.00  0.00           C  
HETATM   52  C42 UNL     1       1.366   8.724  -1.479  1.00  0.00           C  
HETATM   53  H1  UNL     1      -4.254   1.885   4.957  1.00  0.00           H  
HETATM   54  H2  UNL     1      -5.791   0.978   4.718  1.00  0.00           H  
HETATM   55  H3  UNL     1      -4.284   0.037   4.753  1.00  0.00           H  
HETATM   56  H4  UNL     1      -5.997   0.423   6.878  1.00  0.00           H  
HETATM   57  H5  UNL     1      -4.873   1.856   7.121  1.00  0.00           H  
HETATM   58  H6  UNL     1      -4.163   0.022   8.462  1.00  0.00           H  
HETATM   59  H7  UNL     1      -3.957  -1.062   7.046  1.00  0.00           H  
HETATM   60  H8  UNL     1      -2.397   0.843   6.059  1.00  0.00           H  
HETATM   61  H9  UNL     1      -2.583   1.623   7.635  1.00  0.00           H  
HETATM   62  H10 UNL     1      -0.498   0.410   7.768  1.00  0.00           H  
HETATM   63  H11 UNL     1      -1.746  -0.219   8.866  1.00  0.00           H  
HETATM   64  H12 UNL     1      -0.542  -2.067   7.888  1.00  0.00           H  
HETATM   65  H13 UNL     1      -2.269  -2.093   7.531  1.00  0.00           H  
HETATM   66  H14 UNL     1      -1.873  -1.313   5.224  1.00  0.00           H  
HETATM   67  H15 UNL     1      -0.955  -2.790   5.621  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.353  -1.224   4.325  1.00  0.00           H  
HETATM   69  H17 UNL     1       0.201   0.059   5.527  1.00  0.00           H  
HETATM   70  H18 UNL     1       1.430  -1.340   7.183  1.00  0.00           H  
HETATM   71  H19 UNL     1       2.327  -1.029   5.674  1.00  0.00           H  
HETATM   72  H20 UNL     1       2.622  -3.325   6.437  1.00  0.00           H  
HETATM   73  H21 UNL     1       0.896  -3.692   6.304  1.00  0.00           H  
HETATM   74  H22 UNL     1       1.130  -3.005   3.768  1.00  0.00           H  
HETATM   75  H23 UNL     1       2.860  -2.842   4.140  1.00  0.00           H  
HETATM   76  H24 UNL     1       1.326  -5.464   4.650  1.00  0.00           H  
HETATM   77  H25 UNL     1       3.078  -5.177   4.791  1.00  0.00           H  
HETATM   78  H26 UNL     1       3.186  -4.715   2.260  1.00  0.00           H  
HETATM   79  H27 UNL     1       0.787  -6.475   2.721  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.815  -6.495   0.474  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.660  -8.307   0.532  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.823  -4.315   0.177  1.00  0.00           H  
HETATM   83  H31 UNL     1      -0.873  -5.571  -0.068  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.322  -4.824   1.453  1.00  0.00           H  
HETATM   85  H33 UNL     1      -0.683  -0.674  -0.692  1.00  0.00           H  
HETATM   86  H34 UNL     1       0.234  -1.575   0.613  1.00  0.00           H  
HETATM   87  H35 UNL     1      -1.280   1.114   0.979  1.00  0.00           H  
HETATM   88  H36 UNL     1      -0.338   0.261   2.210  1.00  0.00           H  
HETATM   89  H37 UNL     1       1.062   1.991   2.748  1.00  0.00           H  
HETATM   90  H38 UNL     1       2.529   2.000   1.622  1.00  0.00           H  
HETATM   91  H39 UNL     1       1.959   0.458   2.257  1.00  0.00           H  
HETATM   92  H40 UNL     1      -0.174   2.397  -0.746  1.00  0.00           H  
HETATM   93  H41 UNL     1      -0.007   3.194   0.848  1.00  0.00           H  
HETATM   94  H42 UNL     1       1.420   2.988  -0.272  1.00  0.00           H  
HETATM   95  H43 UNL     1       1.053   0.278  -1.079  1.00  0.00           H  
HETATM   96  H44 UNL     1       2.562   1.048  -0.361  1.00  0.00           H  
HETATM   97  H45 UNL     1       1.884  -0.445   0.338  1.00  0.00           H  
HETATM   98  H46 UNL     1       1.054  -6.238  -2.014  1.00  0.00           H  
HETATM   99  H47 UNL     1       0.800  -4.801  -4.250  1.00  0.00           H  
HETATM  100  H48 UNL     1       2.571  -4.635  -4.105  1.00  0.00           H  
HETATM  101  H49 UNL     1       1.569  -2.805  -5.437  1.00  0.00           H  
HETATM  102  H50 UNL     1       2.281  -2.174  -3.917  1.00  0.00           H  
HETATM  103  H51 UNL     1       0.107  -2.145  -2.797  1.00  0.00           H  
HETATM  104  H52 UNL     1      -0.651  -2.977  -4.157  1.00  0.00           H  
HETATM  105  H53 UNL     1       0.498  -0.013  -4.136  1.00  0.00           H  
HETATM  106  H54 UNL     1      -1.325   0.494  -5.518  1.00  0.00           H  
HETATM  107  H55 UNL     1      -2.122  -2.516  -5.243  1.00  0.00           H  
HETATM  108  H56 UNL     1      -3.139  -1.081  -5.420  1.00  0.00           H  
HETATM  109  H57 UNL     1      -3.046  -2.450  -7.497  1.00  0.00           H  
HETATM  110  H58 UNL     1      -1.805  -1.592  -9.180  1.00  0.00           H  
HETATM  111  H59 UNL     1       0.113  -0.096  -7.226  1.00  0.00           H  
HETATM  112  H60 UNL     1       0.429  -0.857  -8.779  1.00  0.00           H  
HETATM  113  H61 UNL     1      -1.069   0.724 -10.032  1.00  0.00           H  
HETATM  114  H62 UNL     1      -0.935   2.935  -9.251  1.00  0.00           H  
HETATM  115  H63 UNL     1       0.153   1.771  -6.522  1.00  0.00           H  
HETATM  116  H64 UNL     1      -0.496   4.482  -7.601  1.00  0.00           H  
HETATM  117  H65 UNL     1      -0.783   5.908  -5.120  1.00  0.00           H  
HETATM  118  H66 UNL     1       0.886   6.196  -5.818  1.00  0.00           H  
HETATM  119  H67 UNL     1       1.852   5.344  -3.644  1.00  0.00           H  
HETATM  120  H68 UNL     1       0.152   5.121  -3.079  1.00  0.00           H  
HETATM  121  H69 UNL     1       1.411   7.794  -4.011  1.00  0.00           H  
HETATM  122  H70 UNL     1      -0.229   7.565  -3.307  1.00  0.00           H  
HETATM  123  H71 UNL     1       2.404   6.887  -1.871  1.00  0.00           H  
HETATM  124  H72 UNL     1       0.752   6.669  -1.216  1.00  0.00           H  
HETATM  125  H73 UNL     1       1.782   8.800  -0.444  1.00  0.00           H  
HETATM  126  H74 UNL     1       1.934   9.341  -2.178  1.00  0.00           H  
HETATM  127  H75 UNL     1       0.316   9.084  -1.468  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   14   78
CONECT   14   15   79
CONECT   15   16   17   80
CONECT   16   81
CONECT   17   18   30   82
CONECT   18   19   83   84
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   23   24
CONECT   24   25   85   86
CONECT   25   26   87   88
CONECT   26   27   28   29
CONECT   27   89   90   91
CONECT   28   92   93   94
CONECT   29   95   96   97
CONECT   30   31   98
CONECT   31   32   32   33
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36   37   37  105
CONECT   37   38  106
CONECT   38   39  107  108
CONECT   39   40   40  109
CONECT   40   41  110
CONECT   41   42  111  112
CONECT   42   43   43  113
CONECT   43   44  114
CONECT   44   45   45  115
CONECT   45   46  116
CONECT   46   47   47   48
CONECT   48   49  117  118
CONECT   49   50  119  120
CONECT   50   51  121  122
CONECT   51   52  123  124
CONECT   52  125  126  127
END

HMDB0290372
     RDKit          3D
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15))
127126  0  0  0  0  0  0  0  0999 V2000
   -4.7739    0.9324    5.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.8263    6.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.0103    7.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    0.6318    7.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -0.1549    7.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.5584    7.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.7073    5.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -1.0428    5.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.5907    6.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -3.0447    5.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -3.3742    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -4.8581    4.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -5.1822    2.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.0202    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -6.3746    0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0430   -7.5433    0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -5.2253   -0.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1964   -4.8112    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -3.5966   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -2.9218    0.1433 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6812   -2.6311   -1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -3.9375    1.0580 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7358   -1.4062    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.8123    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.4884    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.2626    0.7664 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6091    1.4845    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.5283    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.5124   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -5.3524   -1.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -4.2049   -2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -3.1075   -1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -4.2065   -3.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -2.7838   -4.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -2.2259   -3.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.8652   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.5735   -5.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.5074   -5.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -1.7221   -7.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.2467   -8.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -0.3141   -8.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    0.8666   -8.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.0879   -8.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    2.4614   -7.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    3.7490   -6.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    4.1378   -5.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    3.2480   -4.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    5.5739   -5.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    5.7148   -3.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    7.1719   -3.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    7.2651   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    8.7242   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    1.8852    4.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    0.9785    4.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.0375    4.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    0.4228    6.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    1.8562    7.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.0225    8.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.0621    7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.8426    6.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    1.6228    7.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.4096    7.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2193    8.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.0666    7.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -2.0932    7.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.3134    5.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -2.7899    5.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.2243    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.0590    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.3397    7.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -1.0286    5.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -3.3250    6.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.6916    6.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8598   -2.8418    4.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -5.4636    4.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -5.1768    4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -4.7147    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -6.4745    2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6595   -8.3072    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8053   -1.5919   -9.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.0965   -7.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.8567   -8.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.7243  -10.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.9347   -9.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.7713   -6.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.4819   -7.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    5.9079   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    6.1964   -5.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    5.3436   -3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    5.1210   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    7.7936   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    7.5653   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    6.8871   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    6.6686   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    8.7995   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    9.3407   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    9.0841   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  CHG  2  22  -1  26   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₇₅N₂O₇P

Average Molecular Weight

751.043

Monoisotopic Molecular Weight

750.531189761

IUPAC Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC)[C@H](O)\C=C\CCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H75N2O7P/c1-6-8-10-11-12-13-14-17-20-23-26-30-34-41(46)40(38-51-52(48,49)50-37-36-44(3,4)5)43-42(47)35-31-27-24-21-18-15-16-19-22-25-29-33-39(45)32-28-9-7-2/h15-16,21-22,24-25,29-30,33-34,40-41,46H,6-14,17-20,23,26-28,31-32,35-38H2,1-5H3,(H-,43,47,48,49)/b16-15-,24-21-,25-22-,33-29+,34-30+/t40-,41+/m0/s1

InChI Key

CYTGEAORAUZJLG-XNVDSOOISA-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: HMDB0290372)

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	4.77	ALOGPS
logP	6.04	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.99 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	232.83 m³·mol⁻¹	ChemAxon
Polarizability	90.15 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
AllCCS	[M+H]+	283.621	32859911
AllCCS	[M+H-H2O]+	283.347	32859911
AllCCS	[M+Na]+	283.906	32859911
AllCCS	[M+NH4]+	283.846	32859911
AllCCS	[M-H]-	272.364	32859911
AllCCS	[M+Na-2H]-	277.343	32859911
AllCCS	[M+HCOO]-	282.829	32859911
DeepCCS	[M+H]+	277.861	30932474
DeepCCS	[M-H]-	275.832	30932474
DeepCCS	[M-2H]-	309.069	30932474
DeepCCS	[M+Na]+	283.676	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #1	CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	5382.1	Semi standard non polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #1	CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	4821.2	Standard non polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #1	CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	5761.4	Standard polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #2	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)[Si](C)(C)C	5237.7	Semi standard non polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #2	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)[Si](C)(C)C	4828.1	Standard non polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #2	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)[Si](C)(C)C	5635.2	Standard polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #3	CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCC)[Si](C)(C)C)O[Si](C)(C)C	5279.9	Semi standard non polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #3	CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCC)[Si](C)(C)C)O[Si](C)(C)C	4894.1	Standard non polar	33892256
SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)),2TMS,isomer #3	CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCC)[Si](C)(C)C)O[Si](C)(C)C	5961.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOF	splash10-0ue9-0600000900-e1e153c01452b920e72f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOF	splash10-0ue9-0600000900-e1e153c01452b920e72f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOF	splash10-001i-0900000300-b7b770a3ba4a2d2beac7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOF	splash10-0a4i-0000011900-516a6a282067a2149353	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOF	splash10-0ai0-0000092900-13bf05b0683a87a44a26	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOF	splash10-00di-0000091100-caca59f166d273a62610	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOF	splash10-00di-0000010900-2a30ed7d34ec1c13364f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOF	splash10-00do-0000070900-12aef6aff743968d331b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOF	splash10-0006-0000090200-70113daad338323c51c5	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(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)) (HMDB0290372)

MOL for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D MOL for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D SDF for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D-SDF for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

PDB for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D PDB for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

SMILES for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

INCHI for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

Structure for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

3D Structure for HMDB0290372 (SM(d17:1/20:4(5Z,8Z,11Z,13E)+=O(15)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra