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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 03:20:33 UTC

Update Date

2022-11-30 20:07:08 UTC

HMDB ID

HMDB0290365

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d17:1/LTE4)

Description

SM(d17:1/LTE4) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d17:1/LTE4) consists of a sphingosine backbone and a Leukotriene E4 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


  Mrv1652309162105212D          

 59 58  0  0  1  0            999 V2000
   -0.3510   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -2.6666    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2674   -2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -1.3469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -2.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -3.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7296   -4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -6.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -6.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532   -4.0168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1661   -4.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887   -5.0970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682   -5.3670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2241   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359   -7.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -8.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -8.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746   -8.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8101   -5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4337   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -4.8269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5359   -4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746   -4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778   -4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 30  1  6  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  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  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  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END

HMDB0290365
     RDKit          3D
SM(d17:1/LTE4)
141140  0  0  0  0  0  0  0  0999 V2000
    0.3773   -7.6727    5.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -6.2000    5.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -5.8326    3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -6.6622    2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -6.2978    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -6.5946    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -5.6658    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -4.2379    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -3.8941    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -3.4940   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -3.3411   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -2.9136   -2.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -2.7250   -2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.2997   -4.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -2.0753   -4.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2074   -1.4555   -6.2211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    0.2038   -6.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.3238   -5.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6403    2.5498   -6.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    1.4108   -4.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.9702   -4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.9941   -3.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    2.1126   -2.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0207    0.9147   -1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.0164   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.2769    0.7939 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3461   -0.9325    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -1.4865    0.9077 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6090    0.1658    2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -0.5261    2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.0850    4.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -0.7113    5.0800 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6808   -1.2937    4.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.6881    6.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.3056    5.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    3.3971   -1.6412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4823    3.5093   -0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    4.6061   -2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    5.1860   -3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    6.4226   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    7.5475   -3.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    7.6965   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    8.8699   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    9.2586   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    9.4607    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    8.1883    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    7.1825    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    5.9072    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    4.9490    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    3.6044    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    2.7911    2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -3.1709   -4.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3868   -3.4032   -2.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -3.2860   -5.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -3.5505   -6.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -4.8599   -6.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -5.0626   -8.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -5.0547   -8.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -5.2825   -9.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -7.9289    5.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -8.2430    4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -7.9162    6.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -5.6501    5.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -5.9305    5.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -4.7590    3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -6.0733    3.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -7.7240    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -6.4583    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -6.9909    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -5.2735    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -7.6230    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -5.9905    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -3.9315    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -3.6810    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -4.0128    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -3.2639   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -3.5606   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -2.6696   -3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -2.9432   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -2.0782   -4.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.1872   -3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    0.4101   -7.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    0.3065   -5.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    1.4400   -6.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    3.3402   -5.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    2.8330   -7.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.3441   -3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    2.0708   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    0.8623   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.0322   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.6094    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.2009    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    1.0084    4.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.3344    4.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -0.5186    3.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -1.7570    4.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -2.0955    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -2.5116    5.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.1332    6.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.1091    6.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    1.1484    5.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.1409    6.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    0.7058    6.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    3.4266   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.1902    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    5.1033   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    4.7599   -3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    6.7272   -3.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    6.2405   -5.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    8.5128   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    7.2762   -4.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    7.9189   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    6.7216   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    9.7373   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    8.7310   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   10.2567   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    8.6187   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   10.2788    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    9.8141    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    7.7833    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    8.4578    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    7.5740    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    6.9073   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    6.0184    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    5.4478    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    5.4232    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    4.7982    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    3.0048    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    3.6302    3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    2.1747    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    2.1222    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    3.4659    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -4.1322   -4.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -3.3713   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -2.3729   -4.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -4.1341   -4.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -2.7649   -7.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -3.7458   -6.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -5.6715   -6.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -4.9166   -6.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -5.0800   -8.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 15 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  8 73  1  0
  8 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 13 79  1  0
 14 80  1  0
 15 81  1  1
 17 82  1  0
 17 83  1  0
 18 84  1  6
 19 85  1  0
 19 86  1  0
 22 87  1  0
 23 88  1  6
 24 89  1  0
 24 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 33 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 35103  1  0
 36104  1  1
 37105  1  0
 38106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 50128  1  0
 50129  1  0
 51130  1  0
 51131  1  0
 51132  1  0
 52133  1  6
 53134  1  0
 54135  1  0
 54136  1  0
 55137  1  0
 55138  1  0
 56139  1  0
 56140  1  0
 59141  1  0
M  CHG  2  28  -1  32   1
M  END


  Mrv1652309162105212D          

 59 58  0  0  1  0            999 V2000
   -0.3510   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -2.6666    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2674   -2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -1.3469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -2.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -3.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7296   -4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -6.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -6.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532   -4.0168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1661   -4.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887   -5.0970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682   -5.3670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2241   -6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359   -7.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -8.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -8.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746   -8.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8101   -5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4337   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -4.8269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5359   -4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746   -4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778   -4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 30  1  6  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  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  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  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0290365

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82N3O9PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-41(49)40(37-57-58(54,55)56-36-35-48(3,4)5)47-45(53)39(46)38-59-43(42(50)32-30-34-44(51)52)33-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,25,27-29,31,33,39-43,49-50H,6-14,16,18-20,22,24,26,30,32,34-38,46H2,1-5H3,(H2-,47,51,52,53,54,55)/b17-15-,23-21-,27-25+,31-28+,33-29+/t39-,40-,41+,42-,43+/m0/s1

> <INCHI_KEY>
ZXIAGMDWXWYLFF-CVUNUJAKSA-N

> <FORMULA>
C45H82N3O9PS

> <MOLECULAR_WEIGHT>
872.2

> <EXACT_MASS>
871.550939404

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
103.25496886058014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxyheptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.5810753023001007

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.153784849444196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8623753161611685

> <JCHEM_PKA_STRONGEST_BASIC>
8.048705991555149

> <JCHEM_POLAR_SURFACE_AREA>
191.47

> <JCHEM_REFRACTIVITY>
259.8770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxyheptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290365
     RDKit          3D
SM(d17:1/LTE4)
141140  0  0  0  0  0  0  0  0999 V2000
    0.3773   -7.6727    5.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -6.2000    5.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -5.8326    3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -6.6622    2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -6.2978    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -6.5946    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -5.6658    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -4.2379    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28  -1  32   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      -0.655  -5.986   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.509  -4.978   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -0.499  -3.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.517  -6.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.673  -3.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.128  -4.473   0.000  0.00  0.00           C+0
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HETATM    8  P   UNK     0       5.748  -3.969   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       6.252  -2.514   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       5.244  -5.425   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.203  -4.473   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.494  -5.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.949  -6.490   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0      -4.730 -13.043   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.894 -14.051   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.349 -13.547   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.113  -5.482   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.568  -5.986   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.732  -4.978   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.859  -7.498   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.510  -8.998   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.314  -8.002   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0      13.605  -9.514   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0      15.061 -10.018   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.352 -11.531   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.188 -12.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.479 -14.051   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.934 -14.555   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.225 -16.067   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.680 -16.571   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.844 -15.563   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.299 -16.067   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.463 -15.059   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.172 -13.547   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.336 -12.539   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.045 -11.027   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.210 -10.018   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.665 -10.522   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.225  -9.010   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.934  -7.498   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.680  -9.514   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.844  -8.506   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.299  -9.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.463  -8.002   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      21.172  -6.490   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.919  -8.506   0.000  0.00  0.00           O+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   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   52                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   37   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

COMPND    HMDB0290365
HETATM    1  C1  UNL     1       0.377  -7.673   5.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.205  -6.200   5.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.962  -5.833   3.773  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.421  -6.662   2.603  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.203  -6.298   1.337  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.612  -6.595   1.642  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.549  -5.666   1.610  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.320  -4.238   1.271  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.180  -3.894   0.115  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.731  -3.494  -1.027  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.313  -3.341  -1.303  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.903  -2.914  -2.481  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.489  -2.725  -2.869  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.159  -2.300  -4.047  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.233  -2.075  -4.542  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.207  -1.456  -6.221  1.00  0.00           S  
HETATM   17  C16 UNL     1      -0.591   0.204  -6.365  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.475   1.324  -5.993  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.640   2.550  -6.212  1.00  0.00           N  
HETATM   20  C18 UNL     1      -1.929   1.411  -4.614  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.074   0.970  -4.284  1.00  0.00           O  
HETATM   22  N2  UNL     1      -1.109   1.994  -3.590  1.00  0.00           N  
HETATM   23  C19 UNL     1      -1.553   2.113  -2.232  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.021   0.915  -1.442  1.00  0.00           C  
HETATM   25  O2  UNL     1      -1.432   1.016  -0.109  1.00  0.00           O  
HETATM   26  P1  UNL     1      -0.903  -0.277   0.794  1.00  0.00           P  
HETATM   27  O3  UNL     1       0.346  -0.933   0.264  1.00  0.00           O  
HETATM   28  O4  UNL     1      -2.121  -1.486   0.908  1.00  0.00           O1-
HETATM   29  O5  UNL     1      -0.609   0.166   2.424  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.481  -0.526   2.955  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.629  -0.085   4.395  1.00  0.00           C  
HETATM   32  N3  UNL     1       1.715  -0.711   5.080  1.00  0.00           N1+
HETATM   33  C23 UNL     1       2.681  -1.294   4.160  1.00  0.00           C  
HETATM   34  C24 UNL     1       1.272  -1.688   6.073  1.00  0.00           C  
HETATM   35  C25 UNL     1       2.433   0.306   5.842  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.045   3.397  -1.641  1.00  0.00           C  
HETATM   37  O6  UNL     1      -1.482   3.509  -0.292  1.00  0.00           O  
HETATM   38  C27 UNL     1      -1.513   4.606  -2.344  1.00  0.00           C  
HETATM   39  C28 UNL     1      -0.935   5.186  -3.402  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.548   6.423  -3.991  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.544   7.547  -3.931  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.073   7.697  -2.457  1.00  0.00           C  
HETATM   43  C32 UNL     1       0.814   8.870  -2.443  1.00  0.00           C  
HETATM   44  C33 UNL     1       1.588   9.259  -1.274  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.991   9.461   0.053  1.00  0.00           C  
HETATM   46  C35 UNL     1       0.458   8.188   0.692  1.00  0.00           C  
HETATM   47  C36 UNL     1       1.550   7.183   0.854  1.00  0.00           C  
HETATM   48  C37 UNL     1       1.014   5.907   1.446  1.00  0.00           C  
HETATM   49  C38 UNL     1       2.182   4.949   1.577  1.00  0.00           C  
HETATM   50  C39 UNL     1       1.824   3.604   2.143  1.00  0.00           C  
HETATM   51  C40 UNL     1       3.132   2.791   2.197  1.00  0.00           C  
HETATM   52  C41 UNL     1      -2.184  -3.171  -4.244  1.00  0.00           C  
HETATM   53  O7  UNL     1      -2.387  -3.403  -2.870  1.00  0.00           O  
HETATM   54  C42 UNL     1      -3.423  -3.286  -5.035  1.00  0.00           C  
HETATM   55  C43 UNL     1      -3.317  -3.551  -6.492  1.00  0.00           C  
HETATM   56  C44 UNL     1      -2.624  -4.860  -6.799  1.00  0.00           C  
HETATM   57  C45 UNL     1      -2.527  -5.063  -8.247  1.00  0.00           C  
HETATM   58  O8  UNL     1      -1.417  -5.055  -8.884  1.00  0.00           O  
HETATM   59  O9  UNL     1      -3.633  -5.282  -9.094  1.00  0.00           O  
HETATM   60  H1  UNL     1       1.443  -7.929   5.181  1.00  0.00           H  
HETATM   61  H2  UNL     1      -0.266  -8.243   4.643  1.00  0.00           H  
HETATM   62  H3  UNL     1       0.051  -7.916   6.368  1.00  0.00           H  
HETATM   63  H4  UNL     1       0.657  -5.650   5.901  1.00  0.00           H  
HETATM   64  H5  UNL     1      -0.858  -5.931   5.007  1.00  0.00           H  
HETATM   65  H6  UNL     1       0.853  -4.759   3.594  1.00  0.00           H  
HETATM   66  H7  UNL     1       2.023  -6.073   3.944  1.00  0.00           H  
HETATM   67  H8  UNL     1       0.543  -7.724   2.863  1.00  0.00           H  
HETATM   68  H9  UNL     1      -0.661  -6.458   2.496  1.00  0.00           H  
HETATM   69  H10 UNL     1       0.809  -6.991   0.557  1.00  0.00           H  
HETATM   70  H11 UNL     1       0.952  -5.274   1.076  1.00  0.00           H  
HETATM   71  H12 UNL     1       2.919  -7.623   1.912  1.00  0.00           H  
HETATM   72  H13 UNL     1       4.573  -5.991   1.855  1.00  0.00           H  
HETATM   73  H14 UNL     1       2.293  -3.931   1.194  1.00  0.00           H  
HETATM   74  H15 UNL     1       3.709  -3.681   2.199  1.00  0.00           H  
HETATM   75  H16 UNL     1       5.268  -4.013   0.318  1.00  0.00           H  
HETATM   76  H17 UNL     1       4.473  -3.264  -1.802  1.00  0.00           H  
HETATM   77  H18 UNL     1       1.522  -3.561  -0.599  1.00  0.00           H  
HETATM   78  H19 UNL     1       2.649  -2.670  -3.229  1.00  0.00           H  
HETATM   79  H20 UNL     1      -0.300  -2.943  -2.139  1.00  0.00           H  
HETATM   80  H21 UNL     1       0.995  -2.078  -4.753  1.00  0.00           H  
HETATM   81  H22 UNL     1      -1.597  -1.187  -3.908  1.00  0.00           H  
HETATM   82  H23 UNL     1      -0.207   0.410  -7.411  1.00  0.00           H  
HETATM   83  H24 UNL     1       0.340   0.306  -5.708  1.00  0.00           H  
HETATM   84  H25 UNL     1      -2.340   1.440  -6.722  1.00  0.00           H  
HETATM   85  H26 UNL     1      -1.082   3.340  -5.683  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.734   2.833  -7.240  1.00  0.00           H  
HETATM   87  H28 UNL     1      -0.173   2.344  -3.842  1.00  0.00           H  
HETATM   88  H29 UNL     1      -2.673   2.071  -2.197  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.077   0.862  -1.464  1.00  0.00           H  
HETATM   90  H31 UNL     1      -1.424  -0.032  -1.850  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.363  -1.609   2.851  1.00  0.00           H  
HETATM   92  H33 UNL     1       1.390  -0.201   2.412  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.736   1.008   4.452  1.00  0.00           H  
HETATM   94  H35 UNL     1      -0.307  -0.334   4.962  1.00  0.00           H  
HETATM   95  H36 UNL     1       3.126  -0.519   3.527  1.00  0.00           H  
HETATM   96  H37 UNL     1       3.486  -1.757   4.770  1.00  0.00           H  
HETATM   97  H38 UNL     1       2.217  -2.095   3.535  1.00  0.00           H  
HETATM   98  H39 UNL     1       0.695  -2.512   5.642  1.00  0.00           H  
HETATM   99  H40 UNL     1       0.756  -1.133   6.885  1.00  0.00           H  
HETATM  100  H41 UNL     1       2.203  -2.109   6.515  1.00  0.00           H  
HETATM  101  H42 UNL     1       2.695   1.148   5.207  1.00  0.00           H  
HETATM  102  H43 UNL     1       3.294  -0.141   6.393  1.00  0.00           H  
HETATM  103  H44 UNL     1       1.725   0.706   6.619  1.00  0.00           H  
HETATM  104  H45 UNL     1       0.063   3.427  -1.610  1.00  0.00           H  
HETATM  105  H46 UNL     1      -0.828   3.190   0.336  1.00  0.00           H  
HETATM  106  H47 UNL     1      -2.434   5.103  -1.976  1.00  0.00           H  
HETATM  107  H48 UNL     1      -0.059   4.760  -3.812  1.00  0.00           H  
HETATM  108  H49 UNL     1      -2.383   6.727  -3.332  1.00  0.00           H  
HETATM  109  H50 UNL     1      -1.889   6.240  -5.035  1.00  0.00           H  
HETATM  110  H51 UNL     1      -1.004   8.513  -4.229  1.00  0.00           H  
HETATM  111  H52 UNL     1       0.312   7.276  -4.587  1.00  0.00           H  
HETATM  112  H53 UNL     1      -1.040   7.919  -1.941  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.363   6.722  -2.207  1.00  0.00           H  
HETATM  114  H55 UNL     1       0.186   9.737  -2.855  1.00  0.00           H  
HETATM  115  H56 UNL     1       1.554   8.731  -3.305  1.00  0.00           H  
HETATM  116  H57 UNL     1       2.080  10.257  -1.537  1.00  0.00           H  
HETATM  117  H58 UNL     1       2.534   8.619  -1.139  1.00  0.00           H  
HETATM  118  H59 UNL     1       0.246  10.279   0.072  1.00  0.00           H  
HETATM  119  H60 UNL     1       1.809   9.814   0.735  1.00  0.00           H  
HETATM  120  H61 UNL     1      -0.425   7.783   0.227  1.00  0.00           H  
HETATM  121  H62 UNL     1       0.144   8.458   1.746  1.00  0.00           H  
HETATM  122  H63 UNL     1       2.314   7.574   1.566  1.00  0.00           H  
HETATM  123  H64 UNL     1       2.028   6.907  -0.125  1.00  0.00           H  
HETATM  124  H65 UNL     1       0.432   6.018   2.353  1.00  0.00           H  
HETATM  125  H66 UNL     1       0.355   5.448   0.642  1.00  0.00           H  
HETATM  126  H67 UNL     1       2.875   5.423   2.303  1.00  0.00           H  
HETATM  127  H68 UNL     1       2.660   4.798   0.591  1.00  0.00           H  
HETATM  128  H69 UNL     1       1.155   3.005   1.483  1.00  0.00           H  
HETATM  129  H70 UNL     1       1.429   3.630   3.171  1.00  0.00           H  
HETATM  130  H71 UNL     1       3.233   2.175   1.266  1.00  0.00           H  
HETATM  131  H72 UNL     1       3.088   2.122   3.075  1.00  0.00           H  
HETATM  132  H73 UNL     1       4.004   3.466   2.209  1.00  0.00           H  
HETATM  133  H74 UNL     1      -1.578  -4.132  -4.529  1.00  0.00           H  
HETATM  134  H75 UNL     1      -3.330  -3.371  -2.611  1.00  0.00           H  
HETATM  135  H76 UNL     1      -4.084  -2.373  -4.889  1.00  0.00           H  
HETATM  136  H77 UNL     1      -4.020  -4.134  -4.576  1.00  0.00           H  
HETATM  137  H78 UNL     1      -2.976  -2.765  -7.140  1.00  0.00           H  
HETATM  138  H79 UNL     1      -4.403  -3.746  -6.838  1.00  0.00           H  
HETATM  139  H80 UNL     1      -3.246  -5.672  -6.352  1.00  0.00           H  
HETATM  140  H81 UNL     1      -1.592  -4.917  -6.392  1.00  0.00           H  
HETATM  141  H82 UNL     1      -4.584  -5.080  -8.812  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   12   77
CONECT   12   13   78
CONECT   13   14   14   79
CONECT   14   15   80
CONECT   15   16   52   81
CONECT   16   17
CONECT   17   18   82   83
CONECT   18   19   20   84
CONECT   19   85   86
CONECT   20   21   21   22
CONECT   22   23   87
CONECT   23   24   36   88
CONECT   24   25   89   90
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   34   35
CONECT   33   95   96   97
CONECT   34   98   99  100
CONECT   35  101  102  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39   39  106
CONECT   39   40  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50  126  127
CONECT   50   51  128  129
CONECT   51  130  131  132
CONECT   52   53   54  133
CONECT   53  134
CONECT   54   55  135  136
CONECT   55   56  137  138
CONECT   56   57  139  140
CONECT   57   58   58   59
CONECT   59  141
END

HMDB0290365
     RDKit          3D
SM(d17:1/LTE4)
141140  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  28  -1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-{[(2S,3R,4E)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulphanyl}-1-hydroxypropylidene]amino}-3-hydroxyheptadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium	Generator

Chemical Formula

C₄₅H₈₂N₃O₉PS

Average Molecular Weight

872.2

Monoisotopic Molecular Weight

871.550939404

IUPAC Name

(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxyheptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxyheptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C45H82N3O9PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-41(49)40(37-57-58(54,55)56-36-35-48(3,4)5)47-45(53)39(46)38-59-43(42(50)32-30-34-44(51)52)33-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,25,27-29,31,33,39-43,49-50H,6-14,16,18-20,22,24,26,30,32,34-38,46H2,1-5H3,(H2-,47,51,52,53,54,55)/b17-15-,23-21-,27-25+,31-28+,33-29+/t39-,40-,41+,42-,43+/m0/s1

InChI Key

ZXIAGMDWXWYLFF-CVUNUJAKSA-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: HMDB0290365)

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	2.29	ALOGPS
logP	3.58	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.47 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	259.88 m³·mol⁻¹	ChemAxon
Polarizability	103.25 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]+	306.116	32859911
AllCCS	[M+H-H2O]+	306.119	32859911
AllCCS	[M+Na]+	306.07	32859911
AllCCS	[M+NH4]+	306.084	32859911
AllCCS	[M-H]-	285.589	32859911
AllCCS	[M+Na-2H]-	290.667	32859911
AllCCS	[M+HCOO]-	296.229	32859911
DeepCCS	[M+H]+	300.996	30932474
DeepCCS	[M-H]-	299.272	30932474
DeepCCS	[M-2H]-	333.304	30932474
DeepCCS	[M+Na]+	307.325	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(d17:1/LTE4) 10V, Positive-QTOF	splash10-00e9-0600000090-0280171958322fde2672	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 20V, Positive-QTOF	splash10-00e9-0600000090-0280171958322fde2672	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 40V, Positive-QTOF	splash10-001i-0900000030-c90bc66330840b4568bb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 10V, Positive-QTOF	splash10-004i-0000001090-659fc1f9a22dc3858b24	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 20V, Positive-QTOF	splash10-004k-0000007090-54ad4a1eb76ad742d180	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 40V, Positive-QTOF	splash10-0002-0000009020-d4fe8e50c394207ddc1c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 10V, Positive-QTOF	splash10-0006-0000000190-73f82c50d1100a4a7ed2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 20V, Positive-QTOF	splash10-03do-0000000790-4daa987a59aef15c670c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d17:1/LTE4) 40V, Positive-QTOF	splash10-03di-0000003930-3bb7a105e0accf9a76d8	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for SM(d17:1/LTE4) (HMDB0290365)

MOL for HMDB0290365 (SM(d17:1/LTE4))

3D MOL for HMDB0290365 (SM(d17:1/LTE4))

3D SDF for HMDB0290365 (SM(d17:1/LTE4))

3D-SDF for HMDB0290365 (SM(d17:1/LTE4))

PDB for HMDB0290365 (SM(d17:1/LTE4))

3D PDB for HMDB0290365 (SM(d17:1/LTE4))

SMILES for HMDB0290365 (SM(d17:1/LTE4))

INCHI for HMDB0290365 (SM(d17:1/LTE4))

Structure for HMDB0290365 (SM(d17:1/LTE4))

3D Structure for HMDB0290365 (SM(d17:1/LTE4))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra