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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 03:45:03 UTC

Update Date

2022-11-30 20:07:09 UTC

HMDB ID

HMDB0290419

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d17:2(4E,8Z)/TXB2)

Description

SM(d17:2(4E,8Z)/TXB2) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d17:2(4E,8Z)/TXB2) consists of a sphingosine backbone and a Thromboxane B2 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


  Mrv1652309162105452D          

 55 55  0  0  1  0            999 V2000
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2539   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    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  2  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
 13 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END

HMDB0290419
     RDKit          3D
SM(d17:2(4E,8Z)/TXB2)
132132  0  0  0  0  0  0  0  0999 V2000
  -11.0795    2.9934   -3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9296    3.4608   -4.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383    3.1244   -3.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    3.5417   -4.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    3.3547   -3.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    2.0567   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.1871   -2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -0.0820   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -0.9454   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -1.3134    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9297    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -0.1640    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.2243    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.4757    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.8987    2.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8839    3.2545    3.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.0600    3.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9791    1.2629    5.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    0.8565    5.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    1.0362    6.4496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1304    1.3396    7.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    2.3114    6.4218 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8710   -0.4293    6.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.4775    6.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -2.7895    6.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -3.8287    5.6232 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7058   -3.5958    4.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -4.0645    5.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -5.0571    5.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    1.4448    3.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.5223    3.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.6815    3.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    0.7828    3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.4589    3.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -0.1941    3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   -1.4542    3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -1.6159    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307   -0.6453    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -1.2193   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7622   -1.5727   -0.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3176   -2.4126    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -0.3517   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.8917   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    1.6010   -1.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    0.8012   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600   -0.3534   -1.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3009   -1.1739   -2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.7146   -3.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465   -1.5797   -5.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0175   -2.8392   -4.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.8028   -5.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -0.5182   -5.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    0.2061   -6.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.6450   -8.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691    0.1433   -9.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9723    3.2508   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0552    3.3077   -3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0818    1.8670   -3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9912    4.5388   -4.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8809    2.8571   -5.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7701    2.0569   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7711    3.7132   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    4.6729   -4.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841    3.1650   -5.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    3.8827   -4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898    4.0406   -2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    1.4402   -4.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    2.2597   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1724    0.7644   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450    1.6045   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.3239   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -0.5804   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -1.2935   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -1.9672    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -1.8873    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.3681   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.7768    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.7709    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -0.5844    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    2.2478    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    1.7640    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.5916    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.0139    3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.7719    5.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    2.3579    5.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -1.4658    6.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -1.2417    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972   -2.7163    6.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -2.9974    7.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -4.5350    3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -2.7533    3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -3.4958    3.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -4.9897    5.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -3.2495    5.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -4.3178    6.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592   -4.8321    5.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -5.2611    7.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -5.8894    5.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    2.4269    4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.4989    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    1.1728    4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -1.1052    4.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -1.0580    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    0.5994    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    0.2525    4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563   -2.2866    3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -2.5978    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    0.3829    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712   -0.5904    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006   -2.1735   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -2.1832   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -3.3377    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -0.5435   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.1523    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378    1.6035   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.0415   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436   -0.1285   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -2.1990   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    0.3068   -3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484   -1.1216   -5.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -3.3635   -4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -2.2640   -4.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -2.4758   -6.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.7668   -5.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8514    0.5019   -6.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -1.6085   -7.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -0.7681   -8.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.4853  -10.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.4273   -8.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    1.0820   -9.3331 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
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 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 36106  1  0
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 38108  1  0
 38109  1  0
 39110  1  6
 40111  1  6
 41112  1  0
 42113  1  0
 42114  1  0
 43115  1  0
 44116  1  0
 46117  1  1
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 48119  1  0
 49120  1  6
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 52124  1  0
 52125  1  0
 53126  1  0
 53127  1  0
 54128  1  0
 54129  1  0
 55130  1  0
 55131  1  0
 55132  1  0
M  CHG  2  22  -1  26   1
M  END


  Mrv1652309162105452D          

 55 55  0  0  1  0            999 V2000
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2539   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    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
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 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  2  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
 13 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0290419

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H77N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-38(46)37(34-53-55(50,51)52-32-31-44(3,4)5)43-41(48)28-24-20-19-22-26-36-39(47)33-42(49)54-40(36)30-29-35(45)25-21-9-7-2/h15-16,19,22-23,27,29-30,35-40,42,45-47,49H,6-14,17-18,20-21,24-26,28,31-34H2,1-5H3,(H-,43,48,50,51)/b16-15-,22-19-,27-23+,30-29+/t35-,36-,37-,38+,39-,40+,42?/m0/s1

> <INCHI_KEY>
KHLGEUWLTMRTDT-GOQISFIMSA-N

> <FORMULA>
C42H77N2O10P

> <MOLECULAR_WEIGHT>
801.056

> <EXACT_MASS>
800.531583685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.40140803898342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E,8Z)-2-[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enamido]-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.835969383194924

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.321941615098506

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8651487991886855

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0552134402827695

> <JCHEM_POLAR_SURFACE_AREA>
177.83999999999997

> <JCHEM_REFRACTIVITY>
234.5583000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E,8Z)-2-[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enamido]-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290419
     RDKit          3D
SM(d17:2(4E,8Z)/TXB2)
132132  0  0  0  0  0  0  0  0999 V2000
  -11.0795    2.9934   -3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9296    3.4608   -4.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383    3.1244   -3.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    3.5417   -4.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    3.3547   -3.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    2.0567   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.1871   -2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -0.0820   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -0.9454   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -1.3134    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9297    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -0.1640    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.2243    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.4757    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.8987    2.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8839    3.2545    3.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.0600    3.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9791    1.2629    5.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    0.8565    5.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    1.0362    6.4496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1304    1.3396    7.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    2.3114    6.4218 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8710   -0.4293    6.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.4775    6.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -2.7895    6.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -3.8287    5.6232 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7058   -3.5958    4.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3014   -1.4658    6.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8202   -4.3178    6.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8144   -5.8894    5.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3266    0.3829    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712   -0.5904    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006   -2.1735   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7378    1.6035   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.0415   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6489   -2.1990   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    0.3068   -3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484   -1.1216   -5.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3303    0.4273   -8.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    1.0820   -9.3331 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
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 35 36  1  0
 36 37  2  0
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 39110  1  6
 40111  1  6
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 53127  1  0
 54128  1  0
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 55130  1  0
 55131  1  0
 55132  1  0
M  CHG  2  22  -1  26   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      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667 -16.940   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -4.207 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.000 -12.320   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -0.770 -10.986   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.770 -13.654   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668 -20.790   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   30                                                  
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                                                            
CONECT   30   13   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   39   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0290419
HETATM    1  C1  UNL     1     -11.080   2.993  -3.375  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.930   3.461  -4.231  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.638   3.124  -3.415  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.448   3.542  -4.179  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.136   3.355  -3.564  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.572   2.057  -3.209  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.234   1.187  -2.199  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.334  -0.082  -2.015  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.946  -0.945  -1.003  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.361  -1.313   0.118  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.011  -0.930   0.541  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.058  -0.164   1.859  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.661   0.224   2.247  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.309   1.476   2.400  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.961   1.899   2.774  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.884   3.254   3.060  1.00  0.00           O  
HETATM   17  C16 UNL     1      -0.290   1.060   3.836  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.979   1.263   5.169  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.294   0.856   5.013  1.00  0.00           O  
HETATM   20  P1  UNL     1      -3.134   1.036   6.450  1.00  0.00           P  
HETATM   21  O3  UNL     1      -2.130   1.340   7.554  1.00  0.00           O  
HETATM   22  O4  UNL     1      -4.228   2.311   6.422  1.00  0.00           O1-
HETATM   23  O5  UNL     1      -3.871  -0.429   6.900  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.392  -1.478   6.117  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.004  -2.789   6.469  1.00  0.00           C  
HETATM   26  N1  UNL     1      -3.468  -3.829   5.623  1.00  0.00           N1+
HETATM   27  C20 UNL     1      -3.706  -3.596   4.230  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.067  -4.065   5.833  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.194  -5.057   5.979  1.00  0.00           C  
HETATM   30  N2  UNL     1       1.105   1.445   3.871  1.00  0.00           N  
HETATM   31  C23 UNL     1       2.116   0.522   3.605  1.00  0.00           C  
HETATM   32  O6  UNL     1       1.764  -0.681   3.338  1.00  0.00           O  
HETATM   33  C24 UNL     1       3.560   0.783   3.597  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.376  -0.459   3.336  1.00  0.00           C  
HETATM   35  C26 UNL     1       5.862  -0.194   3.298  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.573  -1.454   3.054  1.00  0.00           C  
HETATM   37  C28 UNL     1       7.343  -1.616   2.013  1.00  0.00           C  
HETATM   38  C29 UNL     1       7.631  -0.645   0.961  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.215  -1.219  -0.356  1.00  0.00           C  
HETATM   40  C31 UNL     1       5.762  -1.573  -0.470  1.00  0.00           C  
HETATM   41  O7  UNL     1       5.318  -2.413   0.543  1.00  0.00           O  
HETATM   42  C32 UNL     1       4.926  -0.352  -0.669  1.00  0.00           C  
HETATM   43  C33 UNL     1       5.643   0.892  -1.032  1.00  0.00           C  
HETATM   44  O8  UNL     1       4.804   1.601  -1.934  1.00  0.00           O  
HETATM   45  O9  UNL     1       6.854   0.801  -1.628  1.00  0.00           O  
HETATM   46  C34 UNL     1       7.560  -0.353  -1.549  1.00  0.00           C  
HETATM   47  C35 UNL     1       7.301  -1.174  -2.767  1.00  0.00           C  
HETATM   48  C36 UNL     1       6.671  -0.715  -3.835  1.00  0.00           C  
HETATM   49  C37 UNL     1       6.447  -1.580  -5.006  1.00  0.00           C  
HETATM   50  O10 UNL     1       7.017  -2.839  -4.822  1.00  0.00           O  
HETATM   51  C38 UNL     1       4.975  -1.803  -5.283  1.00  0.00           C  
HETATM   52  C39 UNL     1       4.248  -0.518  -5.558  1.00  0.00           C  
HETATM   53  C40 UNL     1       4.805   0.206  -6.766  1.00  0.00           C  
HETATM   54  C41 UNL     1       4.695  -0.645  -8.013  1.00  0.00           C  
HETATM   55  C42 UNL     1       5.269   0.143  -9.170  1.00  0.00           C  
HETATM   56  H1  UNL     1     -10.972   3.251  -2.308  1.00  0.00           H  
HETATM   57  H2  UNL     1     -12.055   3.308  -3.800  1.00  0.00           H  
HETATM   58  H3  UNL     1     -11.082   1.867  -3.416  1.00  0.00           H  
HETATM   59  H4  UNL     1      -9.991   4.539  -4.395  1.00  0.00           H  
HETATM   60  H5  UNL     1      -9.881   2.857  -5.141  1.00  0.00           H  
HETATM   61  H6  UNL     1      -8.770   2.057  -3.218  1.00  0.00           H  
HETATM   62  H7  UNL     1      -8.771   3.713  -2.486  1.00  0.00           H  
HETATM   63  H8  UNL     1      -7.568   4.673  -4.338  1.00  0.00           H  
HETATM   64  H9  UNL     1      -7.484   3.165  -5.250  1.00  0.00           H  
HETATM   65  H10 UNL     1      -5.317   3.883  -4.191  1.00  0.00           H  
HETATM   66  H11 UNL     1      -6.090   4.041  -2.624  1.00  0.00           H  
HETATM   67  H12 UNL     1      -5.308   1.440  -4.143  1.00  0.00           H  
HETATM   68  H13 UNL     1      -4.518   2.260  -2.804  1.00  0.00           H  
HETATM   69  H14 UNL     1      -7.172   0.764  -2.647  1.00  0.00           H  
HETATM   70  H15 UNL     1      -6.345   1.604  -1.202  1.00  0.00           H  
HETATM   71  H16 UNL     1      -4.374   0.324  -1.738  1.00  0.00           H  
HETATM   72  H17 UNL     1      -5.297  -0.580  -3.028  1.00  0.00           H  
HETATM   73  H18 UNL     1      -6.973  -1.294  -1.230  1.00  0.00           H  
HETATM   74  H19 UNL     1      -5.963  -1.967   0.775  1.00  0.00           H  
HETATM   75  H20 UNL     1      -3.455  -1.887   0.741  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.452  -0.368  -0.216  1.00  0.00           H  
HETATM   77  H22 UNL     1      -4.560  -0.777   2.609  1.00  0.00           H  
HETATM   78  H23 UNL     1      -4.630   0.771   1.708  1.00  0.00           H  
HETATM   79  H24 UNL     1      -1.957  -0.584   2.393  1.00  0.00           H  
HETATM   80  H25 UNL     1      -3.065   2.248   2.239  1.00  0.00           H  
HETATM   81  H26 UNL     1      -0.296   1.764   1.859  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.029   3.592   3.048  1.00  0.00           H  
HETATM   83  H28 UNL     1      -0.367  -0.014   3.511  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.456   0.772   5.994  1.00  0.00           H  
HETATM   85  H30 UNL     1      -1.006   2.358   5.364  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.301  -1.466   6.113  1.00  0.00           H  
HETATM   87  H32 UNL     1      -3.722  -1.242   5.064  1.00  0.00           H  
HETATM   88  H33 UNL     1      -5.097  -2.716   6.216  1.00  0.00           H  
HETATM   89  H34 UNL     1      -3.915  -2.997   7.532  1.00  0.00           H  
HETATM   90  H35 UNL     1      -3.385  -4.535   3.692  1.00  0.00           H  
HETATM   91  H36 UNL     1      -3.145  -2.753   3.813  1.00  0.00           H  
HETATM   92  H37 UNL     1      -4.793  -3.496   3.989  1.00  0.00           H  
HETATM   93  H38 UNL     1      -1.816  -4.990   5.240  1.00  0.00           H  
HETATM   94  H39 UNL     1      -1.454  -3.249   5.415  1.00  0.00           H  
HETATM   95  H40 UNL     1      -1.820  -4.318   6.878  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.259  -4.832   5.831  1.00  0.00           H  
HETATM   97  H42 UNL     1      -4.003  -5.261   7.050  1.00  0.00           H  
HETATM   98  H43 UNL     1      -3.814  -5.889   5.366  1.00  0.00           H  
HETATM   99  H44 UNL     1       1.337   2.427   4.098  1.00  0.00           H  
HETATM  100  H45 UNL     1       3.800   1.499   2.809  1.00  0.00           H  
HETATM  101  H46 UNL     1       3.853   1.173   4.590  1.00  0.00           H  
HETATM  102  H47 UNL     1       4.221  -1.105   4.252  1.00  0.00           H  
HETATM  103  H48 UNL     1       4.038  -1.058   2.501  1.00  0.00           H  
HETATM  104  H49 UNL     1       6.013   0.599   2.572  1.00  0.00           H  
HETATM  105  H50 UNL     1       6.124   0.252   4.293  1.00  0.00           H  
HETATM  106  H51 UNL     1       6.456  -2.287   3.761  1.00  0.00           H  
HETATM  107  H52 UNL     1       7.849  -2.598   1.897  1.00  0.00           H  
HETATM  108  H53 UNL     1       7.327   0.383   1.123  1.00  0.00           H  
HETATM  109  H54 UNL     1       8.771  -0.590   0.905  1.00  0.00           H  
HETATM  110  H55 UNL     1       7.801  -2.173  -0.496  1.00  0.00           H  
HETATM  111  H56 UNL     1       5.624  -2.183  -1.418  1.00  0.00           H  
HETATM  112  H57 UNL     1       5.152  -3.338   0.247  1.00  0.00           H  
HETATM  113  H58 UNL     1       4.054  -0.544  -1.356  1.00  0.00           H  
HETATM  114  H59 UNL     1       4.417  -0.152   0.322  1.00  0.00           H  
HETATM  115  H60 UNL     1       5.738   1.603  -0.168  1.00  0.00           H  
HETATM  116  H61 UNL     1       4.072   2.042  -1.447  1.00  0.00           H  
HETATM  117  H62 UNL     1       8.644  -0.129  -1.487  1.00  0.00           H  
HETATM  118  H63 UNL     1       7.649  -2.199  -2.770  1.00  0.00           H  
HETATM  119  H64 UNL     1       6.327   0.307  -3.827  1.00  0.00           H  
HETATM  120  H65 UNL     1       6.948  -1.122  -5.880  1.00  0.00           H  
HETATM  121  H66 UNL     1       6.569  -3.363  -4.131  1.00  0.00           H  
HETATM  122  H67 UNL     1       4.506  -2.264  -4.396  1.00  0.00           H  
HETATM  123  H68 UNL     1       4.870  -2.476  -6.133  1.00  0.00           H  
HETATM  124  H69 UNL     1       3.193  -0.767  -5.783  1.00  0.00           H  
HETATM  125  H70 UNL     1       4.257   0.187  -4.712  1.00  0.00           H  
HETATM  126  H71 UNL     1       4.187   1.099  -6.936  1.00  0.00           H  
HETATM  127  H72 UNL     1       5.851   0.502  -6.665  1.00  0.00           H  
HETATM  128  H73 UNL     1       5.207  -1.609  -7.945  1.00  0.00           H  
HETATM  129  H74 UNL     1       3.590  -0.768  -8.200  1.00  0.00           H  
HETATM  130  H75 UNL     1       5.355  -0.485 -10.093  1.00  0.00           H  
HETATM  131  H76 UNL     1       6.330   0.427  -8.931  1.00  0.00           H  
HETATM  132  H77 UNL     1       4.729   1.082  -9.333  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   67   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   14   79
CONECT   14   15   80
CONECT   15   16   17   81
CONECT   16   82
CONECT   17   18   30   83
CONECT   18   19   84   85
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   23   24
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   28   29
CONECT   27   90   91   92
CONECT   28   93   94   95
CONECT   29   96   97   98
CONECT   30   31   99
CONECT   31   32   32   33
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37   37  106
CONECT   37   38  107
CONECT   38   39  108  109
CONECT   39   40   46  110
CONECT   40   41   42  111
CONECT   41  112
CONECT   42   43  113  114
CONECT   43   44   45  115
CONECT   44  116
CONECT   45   46
CONECT   46   47  117
CONECT   47   48   48  118
CONECT   48   49  119
CONECT   49   50   51  120
CONECT   50  121
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54  126  127
CONECT   54   55  128  129
CONECT   55  130  131  132
END

HMDB0290419
     RDKit          3D
SM(d17:2(4E,8Z)/TXB2)
132132  0  0  0  0  0  0  0  0999 V2000
  -11.0795    2.9934   -3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9296    3.4608   -4.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383    3.1244   -3.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    3.5417   -4.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    3.3547   -3.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    2.0567   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.1871   -2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -0.0820   -2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -0.9454   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -1.3134    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.9297    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -0.1640    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.2243    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.4757    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.8987    2.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8839    3.2545    3.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.0600    3.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9791    1.2629    5.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    0.8565    5.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    1.0362    6.4496 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1304    1.3396    7.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    2.3114    6.4218 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8710   -0.4293    6.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.4775    6.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -2.7895    6.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -3.8287    5.6232 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7058   -3.5958    4.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -4.0645    5.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -5.0571    5.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    1.4448    3.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.5223    3.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.6815    3.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    0.7828    3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.4589    3.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -0.1941    3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   -1.4542    3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -1.6159    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307   -0.6453    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150   -1.2193   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  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

C₄₂H₇₇N₂O₁₀P

Average Molecular Weight

801.056

Monoisotopic Molecular Weight

800.531583685

IUPAC Name

(2-{[(2S,3R,4E,8Z)-2-[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enamido]-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E,8Z)-2-[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enamido]-3-hydroxyheptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C42H77N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-38(46)37(34-53-55(50,51)52-32-31-44(3,4)5)43-41(48)28-24-20-19-22-26-36-39(47)33-42(49)54-40(36)30-29-35(45)25-21-9-7-2/h15-16,19,22-23,27,29-30,35-40,42,45-47,49H,6-14,17-18,20-21,24-26,28,31-34H2,1-5H3,(H-,43,48,50,51)/b16-15-,22-19-,27-23+,30-29+/t35-,36-,37-,38+,39-,40+,42?/m0/s1

InChI Key

KHLGEUWLTMRTDT-GOQISFIMSA-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: HMDB0290419)

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	2.87	ALOGPS
logP	2.84	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.84 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	234.56 m³·mol⁻¹	ChemAxon
Polarizability	92.4 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]+	289.386	32859911
AllCCS	[M+H-H2O]+	289.374	32859911
AllCCS	[M+Na]+	289.351	32859911
AllCCS	[M+NH4]+	289.363	32859911
AllCCS	[M-H]-	278.812	32859911
AllCCS	[M+Na-2H]-	283.599	32859911
AllCCS	[M+HCOO]-	288.869	32859911
DeepCCS	[M+H]+	281.256	30932474
DeepCCS	[M-H]-	279.533	30932474
DeepCCS	[M-2H]-	313.643	30932474
DeepCCS	[M+Na]+	287.585	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

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(d17:2(4E,8Z)/TXB2) (HMDB0290419)

MOL for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

3D MOL for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

3D SDF for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

3D-SDF for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

PDB for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

3D PDB for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

SMILES for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

INCHI for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

Structure for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

3D Structure for HMDB0290419 (SM(d17:2(4E,8Z)/TXB2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices