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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 05:24:41 UTC

Update Date

2022-11-30 20:07:15 UTC

HMDB ID

HMDB0290643

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Description

SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) consists of a sphingosine backbone and a Lipoxin A5 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(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309162107252D          

 57 56  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
  -13.8086    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    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  1  0  0  0  0  0  0  0  0  0
   -6.3660   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0801    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    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
   -9.3333   -0.3549    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
  -11.5865   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7289   -0.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7289   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4430   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1571   -0.7679    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 34  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 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
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END

HMDB0290643
     RDKit          3D
SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
137136  0  0  0  0  0  0  0  0999 V2000
   10.2881   -1.7599    4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -2.3738    6.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -1.3177    7.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -1.0016    7.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -1.5822    7.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642   -0.4948    6.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    0.5138    7.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -1.1194    6.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -0.9775    5.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.6167    5.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.5169    3.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.1736    3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -2.0784    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -1.3269    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -1.2308    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -1.9146   -0.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6357   -1.5545    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -1.5445   -1.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1191   -1.8046   -2.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.1390   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    0.1716   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.5900   -3.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.6247   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    0.4504   -2.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    2.7736   -2.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068    2.8434   -1.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3118    1.4574   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192    1.0108   -2.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837   -0.4278   -2.8435 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3927   -1.3474   -3.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7265   -0.2820   -3.7206 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.6622   -1.2479   -1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7538   -2.2777   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0136   -3.0951    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -2.4583    1.2807 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.1088   -1.5615    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1369   -3.5564    2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.8390    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    3.6775   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6056    5.0245   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    3.4184    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    3.7163    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    3.3554    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    3.7570    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    3.3210    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    3.8291    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    3.6600    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.2952   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    2.2669   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    3.1416   -2.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    2.9059   -3.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.5391   -4.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.5178   -5.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    0.1767   -5.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    0.1783   -6.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.1472   -7.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3025   -2.1757    4.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253   -0.6843    4.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119   -1.9756    3.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -2.8525    5.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5107   -3.1167    6.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -0.7881    7.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -0.1865    8.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -1.8905    8.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.3998    6.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883   -0.0643    6.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126    0.2632    8.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.6997    7.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.3835    4.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.2017    5.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -0.9103    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.7554    4.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -2.5874    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -0.7873    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.6281   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -3.0230    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.6049    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -2.2627   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.9879   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.5127   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    0.0841   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.4994   -3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    0.1122   -3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    2.2326   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.8821   -4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    3.7061   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199    3.2637   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    1.6984   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588    0.8023   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7225   -2.9370   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463   -1.7817   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935   -3.8776    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9440   -3.7176   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313   -0.5305    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8573   -1.4973    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6939   -1.8643    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -4.3393    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0719   -3.2102    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1216   -4.0706    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -2.2594    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -0.7340    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -2.0263    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345    3.6506   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880    5.5364    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    2.3967    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    4.1004    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    3.1639   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    4.8002    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    2.2602    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    3.8618    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    3.2965    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    4.8509    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    3.6633   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    2.2134    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.4206    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    4.9465    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    4.3324   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    4.0892    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.5655    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    1.9258   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.2068   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    2.5054   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    3.0428   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    4.2155   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    3.6787   -4.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    3.0623   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.3045   -4.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    0.7633   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    2.3020   -5.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.7811   -4.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.0472   -6.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.6473   -5.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    0.9922   -7.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    0.3800   -6.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.6680   -7.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -1.0284   -8.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.8518   -7.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
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 25 26  1  0
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 32 33  1  0
 33 34  1  0
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 49 50  1  0
 50 51  1  0
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 53 54  1  0
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 55 56  1  0
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  2 60  1  0
  2 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  6
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  8 68  1  0
  9 69  1  0
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 11 71  1  0
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 27 89  1  0
 33 90  1  0
 33 91  1  0
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 34 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
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 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 38102  1  0
 39103  1  1
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 47118  1  0
 48119  1  0
 48120  1  0
 49121  1  0
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 50123  1  0
 50124  1  0
 51125  1  0
 51126  1  0
 52127  1  0
 52128  1  0
 53129  1  0
 53130  1  0
 54131  1  0
 54132  1  0
 55133  1  0
 55134  1  0
 56135  1  0
 56136  1  0
 56137  1  0
M  CHG  2  31  -1  35   1
M  END

SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309162107252D          

 57 56  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
  -13.8086    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5228    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  1  0  0  0  0  0  0  0  0  0
   -6.3660   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0801    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    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
   -9.3333   -0.3549    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
  -11.5865   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7289   -0.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7289   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4430   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1571   -0.7679    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 34  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 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
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
HMDB0290643

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H81N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-27-32-41(48)40(38-55-56(52,53)54-37-36-46(3,4)5)45-44(51)35-29-34-43(50)42(49)33-28-24-21-20-22-26-31-39(47)30-25-9-7-2/h9,20-22,24-26,28,31,33,39-43,47-50H,6-8,10-19,23,27,29-30,32,34-38H2,1-5H3,(H-,45,51,52,53)/b22-20+,24-21-,25-9-,31-26+,33-28-/t39-,40-,41+,42+,43+/m0/s1

> <INCHI_KEY>
FCOLXTCPZOTHJT-CWYGXNIBSA-N

> <FORMULA>
C44H81N2O9P

> <MOLECULAR_WEIGHT>
813.111

> <EXACT_MASS>
812.567969194

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.64412308568123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.058781238194923

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.309052212582973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8654184947330759

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9412357758946371

> <JCHEM_POLAR_SURFACE_AREA>
168.60999999999999

> <JCHEM_REFRACTIVITY>
245.9598000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290643
     RDKit          3D
SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
137136  0  0  0  0  0  0  0  0999 V2000
   10.2881   -1.7599    4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -2.3738    6.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -1.3177    7.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -1.0016    7.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -1.5822    7.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642   -0.4948    6.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    0.5138    7.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -1.1194    6.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -0.9775    5.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.6167    5.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.5169    3.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.1736    3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -2.0784    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -1.3269    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  31  -1  35   1
M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))     
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
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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     -25.776   0.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.109   1.440   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
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HETATM   36  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.883  -2.873   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.216   0.778   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.422  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -22.961  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -24.294  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -25.627  -1.433   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -25.627  -2.873   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -26.960  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -28.293  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -29.833  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -31.166  -0.662   0.000  0.00  0.00           C+0
HETATM   57  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   34                                                       
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   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    4   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

COMPND    HMDB0290643
HETATM    1  C1  UNL     1      10.288  -1.760   4.751  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.756  -2.374   6.032  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.672  -1.318   7.048  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.554  -1.002   7.636  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.228  -1.582   7.434  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.264  -0.495   6.974  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.127   0.514   7.884  1.00  0.00           O  
HETATM    8  C7  UNL     1       4.959  -1.119   6.609  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.424  -0.978   5.412  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.150  -1.617   5.117  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.543  -1.517   3.915  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.279  -2.174   3.667  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.684  -2.078   2.500  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.244  -1.327   1.428  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.684  -1.231   0.250  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.586  -1.915  -0.047  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.636  -1.554   0.763  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.955  -1.545  -1.486  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.119  -1.805  -2.304  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.438  -0.139  -1.598  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.731   0.172  -3.055  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.313   1.590  -3.153  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.636   1.625  -2.467  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.097   0.450  -2.235  1.00  0.00           O  
HETATM   25  N1  UNL     1      -4.345   2.774  -2.094  1.00  0.00           N  
HETATM   26  C21 UNL     1      -5.607   2.843  -1.478  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.312   1.457  -1.337  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.519   1.011  -2.605  1.00  0.00           O  
HETATM   29  P1  UNL     1      -7.284  -0.428  -2.844  1.00  0.00           P  
HETATM   30  O6  UNL     1      -6.393  -1.347  -3.703  1.00  0.00           O  
HETATM   31  O7  UNL     1      -8.726  -0.282  -3.721  1.00  0.00           O1-
HETATM   32  O8  UNL     1      -7.662  -1.248  -1.415  1.00  0.00           O  
HETATM   33  C23 UNL     1      -6.754  -2.278  -1.185  1.00  0.00           C  
HETATM   34  C24 UNL     1      -7.014  -3.095   0.013  1.00  0.00           C  
HETATM   35  N2  UNL     1      -7.029  -2.458   1.281  1.00  0.00           N1+
HETATM   36  C25 UNL     1      -8.109  -1.561   1.529  1.00  0.00           C  
HETATM   37  C26 UNL     1      -7.137  -3.556   2.270  1.00  0.00           C  
HETATM   38  C27 UNL     1      -5.729  -1.839   1.545  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.852   3.677  -0.294  1.00  0.00           C  
HETATM   40  O9  UNL     1      -5.606   5.024  -0.692  1.00  0.00           O  
HETATM   41  C29 UNL     1      -5.006   3.418   0.910  1.00  0.00           C  
HETATM   42  C30 UNL     1      -3.545   3.716   0.698  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.731   3.355   1.924  1.00  0.00           C  
HETATM   44  C32 UNL     1      -1.322   3.757   1.907  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.460   3.321   0.751  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.909   3.829   1.056  1.00  0.00           C  
HETATM   47  C35 UNL     1       1.984   3.660   0.083  1.00  0.00           C  
HETATM   48  C36 UNL     1       2.312   2.295  -0.409  1.00  0.00           C  
HETATM   49  C37 UNL     1       3.509   2.267  -1.300  1.00  0.00           C  
HETATM   50  C38 UNL     1       3.457   3.142  -2.491  1.00  0.00           C  
HETATM   51  C39 UNL     1       2.399   2.906  -3.494  1.00  0.00           C  
HETATM   52  C40 UNL     1       2.419   1.539  -4.135  1.00  0.00           C  
HETATM   53  C41 UNL     1       1.296   1.518  -5.164  1.00  0.00           C  
HETATM   54  C42 UNL     1       1.191   0.177  -5.837  1.00  0.00           C  
HETATM   55  C43 UNL     1       0.071   0.178  -6.846  1.00  0.00           C  
HETATM   56  C44 UNL     1      -0.076  -1.147  -7.541  1.00  0.00           C  
HETATM   57  H1  UNL     1      11.303  -2.176   4.523  1.00  0.00           H  
HETATM   58  H2  UNL     1      10.425  -0.684   4.876  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.612  -1.976   3.878  1.00  0.00           H  
HETATM   60  H4  UNL     1       8.808  -2.852   5.764  1.00  0.00           H  
HETATM   61  H5  UNL     1      10.511  -3.117   6.402  1.00  0.00           H  
HETATM   62  H6  UNL     1      10.598  -0.788   7.308  1.00  0.00           H  
HETATM   63  H7  UNL     1       8.615  -0.187   8.388  1.00  0.00           H  
HETATM   64  H8  UNL     1       6.820  -1.891   8.452  1.00  0.00           H  
HETATM   65  H9  UNL     1       7.136  -2.400   6.730  1.00  0.00           H  
HETATM   66  H10 UNL     1       6.688  -0.064   6.022  1.00  0.00           H  
HETATM   67  H11 UNL     1       6.513   0.263   8.774  1.00  0.00           H  
HETATM   68  H12 UNL     1       4.467  -1.700   7.376  1.00  0.00           H  
HETATM   69  H13 UNL     1       4.961  -0.383   4.677  1.00  0.00           H  
HETATM   70  H14 UNL     1       2.633  -2.202   5.873  1.00  0.00           H  
HETATM   71  H15 UNL     1       3.104  -0.910   3.223  1.00  0.00           H  
HETATM   72  H16 UNL     1       0.830  -2.755   4.486  1.00  0.00           H  
HETATM   73  H17 UNL     1      -0.271  -2.587   2.343  1.00  0.00           H  
HETATM   74  H18 UNL     1       2.184  -0.787   1.563  1.00  0.00           H  
HETATM   75  H19 UNL     1       1.174  -0.628  -0.538  1.00  0.00           H  
HETATM   76  H20 UNL     1      -0.411  -3.023   0.013  1.00  0.00           H  
HETATM   77  H21 UNL     1      -1.606  -0.605   1.046  1.00  0.00           H  
HETATM   78  H22 UNL     1      -1.780  -2.263  -1.806  1.00  0.00           H  
HETATM   79  H23 UNL     1       0.612  -0.988  -2.552  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.569   0.513  -1.251  1.00  0.00           H  
HETATM   81  H25 UNL     1      -2.256   0.084  -0.912  1.00  0.00           H  
HETATM   82  H26 UNL     1      -2.488  -0.499  -3.477  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.825   0.112  -3.630  1.00  0.00           H  
HETATM   84  H28 UNL     1      -1.582   2.233  -2.595  1.00  0.00           H  
HETATM   85  H29 UNL     1      -2.359   1.882  -4.206  1.00  0.00           H  
HETATM   86  H30 UNL     1      -3.873   3.706  -2.311  1.00  0.00           H  
HETATM   87  H31 UNL     1      -6.320   3.264  -2.310  1.00  0.00           H  
HETATM   88  H32 UNL     1      -7.314   1.698  -0.865  1.00  0.00           H  
HETATM   89  H33 UNL     1      -5.759   0.802  -0.674  1.00  0.00           H  
HETATM   90  H34 UNL     1      -6.723  -2.937  -2.077  1.00  0.00           H  
HETATM   91  H35 UNL     1      -5.746  -1.782  -1.137  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.194  -3.878   0.073  1.00  0.00           H  
HETATM   93  H37 UNL     1      -7.944  -3.718  -0.105  1.00  0.00           H  
HETATM   94  H38 UNL     1      -7.731  -0.531   1.793  1.00  0.00           H  
HETATM   95  H39 UNL     1      -8.857  -1.497   0.701  1.00  0.00           H  
HETATM   96  H40 UNL     1      -8.694  -1.864   2.424  1.00  0.00           H  
HETATM   97  H41 UNL     1      -6.359  -4.339   2.041  1.00  0.00           H  
HETATM   98  H42 UNL     1      -7.072  -3.210   3.297  1.00  0.00           H  
HETATM   99  H43 UNL     1      -8.122  -4.071   2.093  1.00  0.00           H  
HETATM  100  H44 UNL     1      -4.941  -2.259   0.890  1.00  0.00           H  
HETATM  101  H45 UNL     1      -5.834  -0.734   1.362  1.00  0.00           H  
HETATM  102  H46 UNL     1      -5.419  -2.026   2.600  1.00  0.00           H  
HETATM  103  H47 UNL     1      -6.934   3.651  -0.056  1.00  0.00           H  
HETATM  104  H48 UNL     1      -5.488   5.536   0.156  1.00  0.00           H  
HETATM  105  H49 UNL     1      -5.131   2.397   1.320  1.00  0.00           H  
HETATM  106  H50 UNL     1      -5.349   4.100   1.730  1.00  0.00           H  
HETATM  107  H51 UNL     1      -3.090   3.164  -0.149  1.00  0.00           H  
HETATM  108  H52 UNL     1      -3.373   4.800   0.475  1.00  0.00           H  
HETATM  109  H53 UNL     1      -2.790   2.260   2.129  1.00  0.00           H  
HETATM  110  H54 UNL     1      -3.219   3.862   2.802  1.00  0.00           H  
HETATM  111  H55 UNL     1      -0.837   3.297   2.827  1.00  0.00           H  
HETATM  112  H56 UNL     1      -1.168   4.851   2.072  1.00  0.00           H  
HETATM  113  H57 UNL     1      -0.874   3.663  -0.194  1.00  0.00           H  
HETATM  114  H58 UNL     1      -0.421   2.213   0.727  1.00  0.00           H  
HETATM  115  H59 UNL     1       1.208   3.421   2.065  1.00  0.00           H  
HETATM  116  H60 UNL     1       0.803   4.947   1.253  1.00  0.00           H  
HETATM  117  H61 UNL     1       1.826   4.332  -0.826  1.00  0.00           H  
HETATM  118  H62 UNL     1       2.948   4.089   0.507  1.00  0.00           H  
HETATM  119  H63 UNL     1       2.462   1.566   0.398  1.00  0.00           H  
HETATM  120  H64 UNL     1       1.433   1.926  -1.013  1.00  0.00           H  
HETATM  121  H65 UNL     1       3.629   1.207  -1.689  1.00  0.00           H  
HETATM  122  H66 UNL     1       4.398   2.505  -0.671  1.00  0.00           H  
HETATM  123  H67 UNL     1       4.442   3.043  -3.025  1.00  0.00           H  
HETATM  124  H68 UNL     1       3.371   4.215  -2.173  1.00  0.00           H  
HETATM  125  H69 UNL     1       2.509   3.679  -4.288  1.00  0.00           H  
HETATM  126  H70 UNL     1       1.372   3.062  -3.086  1.00  0.00           H  
HETATM  127  H71 UNL     1       3.404   1.304  -4.575  1.00  0.00           H  
HETATM  128  H72 UNL     1       2.170   0.763  -3.389  1.00  0.00           H  
HETATM  129  H73 UNL     1       1.488   2.302  -5.953  1.00  0.00           H  
HETATM  130  H74 UNL     1       0.362   1.781  -4.661  1.00  0.00           H  
HETATM  131  H75 UNL     1       2.131  -0.047  -6.397  1.00  0.00           H  
HETATM  132  H76 UNL     1       1.053  -0.647  -5.126  1.00  0.00           H  
HETATM  133  H77 UNL     1       0.218   0.992  -7.588  1.00  0.00           H  
HETATM  134  H78 UNL     1      -0.874   0.380  -6.271  1.00  0.00           H  
HETATM  135  H79 UNL     1      -1.034  -1.668  -7.255  1.00  0.00           H  
HETATM  136  H80 UNL     1      -0.119  -1.028  -8.630  1.00  0.00           H  
HETATM  137  H81 UNL     1       0.743  -1.852  -7.269  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4    4   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7    8   66
CONECT    7   67
CONECT    8    9    9   68
CONECT    9   10   69
CONECT   10   11   11   70
CONECT   11   12   71
CONECT   12   13   13   72
CONECT   13   14   73
CONECT   14   15   15   74
CONECT   15   16   75
CONECT   16   17   18   76
CONECT   17   77
CONECT   18   19   20   78
CONECT   19   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   84   85
CONECT   23   24   24   25
CONECT   25   26   86
CONECT   26   27   39   87
CONECT   27   28   88   89
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   32   33
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   37   38
CONECT   36   94   95   96
CONECT   37   97   98   99
CONECT   38  100  101  102
CONECT   39   40   41  103
CONECT   40  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45   46  113  114
CONECT   46   47  115  116
CONECT   47   48  117  118
CONECT   48   49  119  120
CONECT   49   50  121  122
CONECT   50   51  123  124
CONECT   51   52  125  126
CONECT   52   53  127  128
CONECT   53   54  129  130
CONECT   54   55  131  132
CONECT   55   56  133  134
CONECT   56  135  136  137
END

HMDB0290643
     RDKit          3D
SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
137136  0  0  0  0  0  0  0  0999 V2000
   10.2881   -1.7599    4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -2.3738    6.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -1.3177    7.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -1.0016    7.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -1.5822    7.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642   -0.4948    6.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    0.5138    7.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -1.1194    6.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  31  -1  35   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₈₁N₂O₉P

Average Molecular Weight

813.111

Monoisotopic Molecular Weight

812.567969194

IUPAC Name

(2-{[(2S,3R)-3-hydroxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R)-3-hydroxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C44H81N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-27-32-41(48)40(38-55-56(52,53)54-37-36-46(3,4)5)45-44(51)35-29-34-43(50)42(49)33-28-24-21-20-22-26-31-39(47)30-25-9-7-2/h9,20-22,24-26,28,31,33,39-43,47-50H,6-8,10-19,23,27,29-30,32,34-38H2,1-5H3,(H-,45,51,52,53)/b22-20+,24-21-,25-9-,31-26+,33-28-/t39-,40-,41+,42+,43+/m0/s1

InChI Key

FCOLXTCPZOTHJT-CWYGXNIBSA-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: HMDB0290643)

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	4.07	ALOGPS
logP	4.06	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	168.61 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	245.96 m³·mol⁻¹	ChemAxon
Polarizability	97.64 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]+	296.006	32859911
AllCCS	[M+H-H2O]+	295.916	32859911
AllCCS	[M+Na]+	296.071	32859911
AllCCS	[M+NH4]+	296.061	32859911
AllCCS	[M-H]-	291.745	32859911
AllCCS	[M+Na-2H]-	296.432	32859911
AllCCS	[M+HCOO]-	301.586	32859911
DeepCCS	[M+H]+	275.255	30932474
DeepCCS	[M-H]-	273.104	30932474
DeepCCS	[M-2H]-	306.867	30932474
DeepCCS	[M+Na]+	281.278	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Positive-QTOF	splash10-03e9-0600000090-c06aafda52f7aa9f5b92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Positive-QTOF	splash10-03e9-0600000090-c06aafda52f7aa9f5b92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Positive-QTOF	splash10-001i-0900000110-5076d1471e428a2eb230	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Positive-QTOF	splash10-014i-0000001190-f06faa563b086bb85f9d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Positive-QTOF	splash10-0150-0000009290-dce11bc5626137528784	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Positive-QTOF	splash10-000i-0000009110-171e23ec771a42f0da7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Positive-QTOF	splash10-000i-0000001190-5a79ac6a6bf0bb93b73f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Positive-QTOF	splash10-0ue0-0000009290-549a4be5605f42fa8c73	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Positive-QTOF	splash10-0udi-0000009110-08f191aa5988956cc4f5	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(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) (HMDB0290643)

MOL for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D MOL for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D SDF for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D-SDF for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

PDB for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D PDB for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

SMILES for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

INCHI for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

Structure for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

3D Structure for HMDB0290643 (SM(d19:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra