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Showing metabocard for SM(d18:2(4E,14Z)/24:0) (HMDB0240635)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2020-02-07 17:52:40 UTC
Update Date2022-11-30 19:53:42 UTC
HMDB IDHMDB0240635
Secondary Accession NumbersNone
Metabolite Identification
Common NameSM(d18:2(4E,14Z)/24:0)
DescriptionSphingomyelin (d18:2(4E,14Z)/24:0) or SM(d18:2(4E,14Z)/24:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. SM(d18:2(4E,14Z)/24:0) consists of a sphinga-4E,14Z-dienine backbone and a lignoceric acid 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
Data?1581098200
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

SM(d18:2(4E,14Z)/24:0)
  Mrv1652302072018492D          

 57 56  0  0  0  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
   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4867    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
    0.4699    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    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    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.3596    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    1.5430    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
   -5.2393    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
  -11.7772    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4913    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2055    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9196    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   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3548    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
   -5.6519   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3548    0.0000 C   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
   -8.5083   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0789   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2213   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9354   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3637   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0778   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7919   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5060   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2202   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9343   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  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
 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
  9  6  1  0  0  0  0
  5  2  1  0  0  0  0
  1 16  1  0  0  0  0
  4 33  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
Download

3D MOL for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

HMDB0240635
     RDKit          3D
SM(d18:2(4E,14Z)/24:0)
149148  0  0  0  0  0  0  0  0999 V2000
    1.7313    3.9346    5.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    5.2906    5.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    5.1455    5.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    6.4824    5.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    7.1729    4.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    6.6485    2.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    7.5854    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.3352    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    7.1989   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    5.8963   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    5.9546   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    4.7588   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    3.6094   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    3.0021   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    2.8982   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    2.3063   -2.1696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9050    0.9353   -1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    2.3541   -3.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8039    1.6527   -4.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    1.5216   -5.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    0.6817   -6.7198 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2317    1.1149   -8.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.8937   -6.1160 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9386   -0.9705   -6.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.7185   -7.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -3.1608   -7.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -3.7545   -6.1838 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7874   -4.6352   -6.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -4.6271   -5.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -2.7840   -5.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    1.6017   -3.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    2.2037   -2.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    3.4263   -2.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    1.3735   -2.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    2.0366   -2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    2.1297   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.7231    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    2.8127    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    1.4016    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.5211    3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.2799    4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -0.7201    3.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -1.4896    2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.2608    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.0097    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -4.0521    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -3.6223   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -4.7745   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -5.8175   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -5.5732    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -4.5738    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -4.6239    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -3.5691    3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -3.4103    3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -3.0262    2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   -2.8492    3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    3.1748    5.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    3.5975    6.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    3.9317    5.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    5.6972    6.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    5.9958    4.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    4.6611    4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    4.4676    5.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    6.9712    6.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    8.1827    4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    6.7318    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    5.6429    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    7.7634    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    8.6110    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    6.3519    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    8.0795    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    7.4288   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    7.9942    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    5.0800   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    5.5103    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    6.3409   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    6.8068   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    5.0164   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    4.3787    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078    2.7338   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    3.8502   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    2.6219   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    3.3237   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    2.7375   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096    0.9438   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    3.4143   -3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.5964   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    2.1331   -4.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -1.5226   -7.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -1.3544   -8.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -3.3407   -7.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -3.7479   -8.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -5.4529   -7.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5459   -4.0639   -7.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56147  1  0
 56148  1  0
 56149  1  0
M  CHG  2  23  -1  27   1
M  END
Download

3D SDF for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

SM(d18:2(4E,14Z)/24:0)
  Mrv1652302072018492D          

 57 56  0  0  0  0            999 V2000
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    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
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 53 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
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
HMDB0240635

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h11,13,38,40,45-46,50H,6-10,12,14-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b13-11-,40-38+/t45-,46+/m0/s1

> <INCHI_KEY>
DACOGJMBYLZYDH-GXJPFUDISA-N

> <FORMULA>
C47H93N2O6P

> <MOLECULAR_WEIGHT>
813.243

> <EXACT_MASS>
812.677125721

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
104.73611889721477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-tetracosanamidooctadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
10.17068540419492

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49920132064026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865155035270682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.050204146041731

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
251.86650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-tetracosanamidooctadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

HMDB0240635
     RDKit          3D
SM(d18:2(4E,14Z)/24:0)
149148  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  23  -1  27   1
M  END
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PDB for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

HEADER    PROTEIN                                 07-FEB-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d18:2(4E,14Z)/24:0)                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-FEB-20         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      -0.456   1.441   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.226   2.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.879   1.441   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       4.109   0.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.113   3.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.779   1.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.112   0.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.445   1.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.778   0.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.111   1.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.444   0.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.984   0.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.317   1.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.650   0.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.983   1.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.546  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -27.879  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -29.213  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -30.546  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -31.879  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -33.212  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -34.545  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -35.878  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -37.211  -0.662   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   16                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   33                                                       
CONECT    5    6    2                                                       
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                                                            
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   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
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3D PDB for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

COMPND    HMDB0240635
HETATM    1  C1  UNL     1       1.731   3.935   5.652  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.096   5.291   5.647  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.348   5.145   5.137  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.942   6.482   5.174  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.439   7.173   4.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.484   6.649   2.788  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.712   7.585   1.932  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.541   7.335   0.493  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.788   7.199  -0.285  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.497   5.896  -0.108  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.821   5.955  -0.807  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.670   4.759  -0.785  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.255   3.609  -1.579  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.954   3.002  -1.318  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.025   2.898  -2.297  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.689   2.306  -2.170  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.905   0.935  -1.889  1.00  0.00           O  
HETATM   18  C17 UNL     1       0.054   2.354  -3.506  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.804   1.653  -4.506  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.179   1.522  -5.764  1.00  0.00           O  
HETATM   21  P1  UNL     1      -1.329   0.682  -6.720  1.00  0.00           P  
HETATM   22  O3  UNL     1      -1.232   1.115  -8.152  1.00  0.00           O  
HETATM   23  O4  UNL     1      -2.877   0.894  -6.116  1.00  0.00           O1-
HETATM   24  O5  UNL     1      -0.939  -0.971  -6.518  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.503  -1.719  -7.521  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.182  -3.161  -7.381  1.00  0.00           C  
HETATM   27  N1  UNL     1      -1.641  -3.754  -6.184  1.00  0.00           N1+
HETATM   28  C21 UNL     1      -2.787  -4.635  -6.510  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.594  -4.627  -5.617  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.059  -2.784  -5.210  1.00  0.00           C  
HETATM   31  N2  UNL     1       1.276   1.602  -3.352  1.00  0.00           N  
HETATM   32  C24 UNL     1       2.509   2.204  -2.997  1.00  0.00           C  
HETATM   33  O6  UNL     1       2.595   3.426  -2.769  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.737   1.373  -2.890  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.813   2.037  -2.012  1.00  0.00           C  
HETATM   36  C27 UNL     1       4.170   2.130  -0.619  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.078   2.723   0.403  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.396   2.813   1.764  1.00  0.00           C  
HETATM   39  C30 UNL     1       3.993   1.402   2.259  1.00  0.00           C  
HETATM   40  C31 UNL     1       3.283   1.521   3.560  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.892   0.280   4.225  1.00  0.00           C  
HETATM   42  C33 UNL     1       2.017  -0.720   3.616  1.00  0.00           C  
HETATM   43  C34 UNL     1       2.510  -1.490   2.412  1.00  0.00           C  
HETATM   44  C35 UNL     1       3.746  -2.261   2.733  1.00  0.00           C  
HETATM   45  C36 UNL     1       4.450  -3.010   1.692  1.00  0.00           C  
HETATM   46  C37 UNL     1       3.805  -4.052   0.876  1.00  0.00           C  
HETATM   47  C38 UNL     1       2.786  -3.622  -0.115  1.00  0.00           C  
HETATM   48  C39 UNL     1       2.219  -4.775  -0.899  1.00  0.00           C  
HETATM   49  C40 UNL     1       1.483  -5.818  -0.198  1.00  0.00           C  
HETATM   50  C41 UNL     1       0.203  -5.573   0.453  1.00  0.00           C  
HETATM   51  C42 UNL     1       0.032  -4.574   1.507  1.00  0.00           C  
HETATM   52  C43 UNL     1      -1.453  -4.624   1.974  1.00  0.00           C  
HETATM   53  C44 UNL     1      -1.546  -3.569   3.039  1.00  0.00           C  
HETATM   54  C45 UNL     1      -2.902  -3.410   3.648  1.00  0.00           C  
HETATM   55  C46 UNL     1      -3.894  -3.026   2.570  1.00  0.00           C  
HETATM   56  C47 UNL     1      -5.288  -2.849   3.128  1.00  0.00           C  
HETATM   57  H1  UNL     1       1.067   3.175   5.200  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.925   3.597   6.702  1.00  0.00           H  
HETATM   59  H3  UNL     1       2.679   3.932   5.106  1.00  0.00           H  
HETATM   60  H4  UNL     1       1.089   5.697   6.679  1.00  0.00           H  
HETATM   61  H5  UNL     1       1.594   5.996   4.964  1.00  0.00           H  
HETATM   62  H6  UNL     1      -0.277   4.661   4.159  1.00  0.00           H  
HETATM   63  H7  UNL     1      -0.857   4.468   5.873  1.00  0.00           H  
HETATM   64  H8  UNL     1      -0.964   6.971   6.181  1.00  0.00           H  
HETATM   65  H9  UNL     1      -1.868   8.183   4.319  1.00  0.00           H  
HETATM   66  H10 UNL     1      -2.602   6.732   2.578  1.00  0.00           H  
HETATM   67  H11 UNL     1      -1.137   5.643   2.742  1.00  0.00           H  
HETATM   68  H12 UNL     1       0.326   7.763   2.389  1.00  0.00           H  
HETATM   69  H13 UNL     1      -1.195   8.611   2.118  1.00  0.00           H  
HETATM   70  H14 UNL     1       0.020   6.352   0.380  1.00  0.00           H  
HETATM   71  H15 UNL     1       0.173   8.080   0.023  1.00  0.00           H  
HETATM   72  H16 UNL     1      -1.646   7.429  -1.376  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.501   7.994   0.078  1.00  0.00           H  
HETATM   74  H18 UNL     1      -1.888   5.080  -0.645  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.624   5.510   0.891  1.00  0.00           H  
HETATM   76  H20 UNL     1      -3.629   6.341  -1.855  1.00  0.00           H  
HETATM   77  H21 UNL     1      -4.443   6.807  -0.369  1.00  0.00           H  
HETATM   78  H22 UNL     1      -5.750   5.016  -1.065  1.00  0.00           H  
HETATM   79  H23 UNL     1      -4.776   4.379   0.300  1.00  0.00           H  
HETATM   80  H24 UNL     1      -5.008   2.734  -1.441  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.346   3.850  -2.696  1.00  0.00           H  
HETATM   82  H26 UNL     1      -2.685   2.622  -0.361  1.00  0.00           H  
HETATM   83  H27 UNL     1      -2.355   3.324  -3.260  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.107   2.738  -1.374  1.00  0.00           H  
HETATM   85  H29 UNL     1      -1.210   0.944  -0.926  1.00  0.00           H  
HETATM   86  H30 UNL     1       0.251   3.414  -3.689  1.00  0.00           H  
HETATM   87  H31 UNL     1      -1.027   0.596  -4.189  1.00  0.00           H  
HETATM   88  H32 UNL     1      -1.762   2.133  -4.713  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.607  -1.523  -7.561  1.00  0.00           H  
HETATM   90  H34 UNL     1      -1.138  -1.354  -8.525  1.00  0.00           H  
HETATM   91  H35 UNL     1      -0.074  -3.341  -7.467  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.614  -3.748  -8.254  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.451  -5.453  -7.178  1.00  0.00           H  
HETATM   94  H38 UNL     1      -3.249  -5.019  -5.595  1.00  0.00           H  
HETATM   95  H39 UNL     1      -3.546  -4.064  -7.083  1.00  0.00           H  
HETATM   96  H40 UNL     1      -0.675  -5.629  -6.110  1.00  0.00           H  
HETATM   97  H41 UNL     1       0.419  -4.253  -5.850  1.00  0.00           H  
HETATM   98  H42 UNL     1      -0.766  -4.720  -4.533  1.00  0.00           H  
HETATM   99  H43 UNL     1      -1.179  -2.319  -4.710  1.00  0.00           H  
HETATM  100  H44 UNL     1      -2.734  -2.024  -5.609  1.00  0.00           H  
HETATM  101  H45 UNL     1      -2.574  -3.352  -4.377  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.284   0.542  -3.506  1.00  0.00           H  
HETATM  103  H47 UNL     1       3.485   0.418  -2.389  1.00  0.00           H  
HETATM  104  H48 UNL     1       4.145   1.116  -3.886  1.00  0.00           H  
HETATM  105  H49 UNL     1       5.653   1.320  -1.994  1.00  0.00           H  
HETATM  106  H50 UNL     1       5.089   3.024  -2.390  1.00  0.00           H  
HETATM  107  H51 UNL     1       3.266   2.758  -0.676  1.00  0.00           H  
HETATM  108  H52 UNL     1       3.863   1.068  -0.373  1.00  0.00           H  
HETATM  109  H53 UNL     1       5.346   3.739   0.114  1.00  0.00           H  
HETATM  110  H54 UNL     1       5.969   2.066   0.479  1.00  0.00           H  
HETATM  111  H55 UNL     1       5.146   3.191   2.473  1.00  0.00           H  
HETATM  112  H56 UNL     1       3.502   3.441   1.677  1.00  0.00           H  
HETATM  113  H57 UNL     1       3.321   1.021   1.447  1.00  0.00           H  
HETATM  114  H58 UNL     1       4.870   0.759   2.342  1.00  0.00           H  
HETATM  115  H59 UNL     1       2.410   2.242   3.451  1.00  0.00           H  
HETATM  116  H60 UNL     1       3.980   2.118   4.233  1.00  0.00           H  
HETATM  117  H61 UNL     1       2.397   0.564   5.238  1.00  0.00           H  
HETATM  118  H62 UNL     1       3.815  -0.286   4.609  1.00  0.00           H  
HETATM  119  H63 UNL     1       1.748  -1.474   4.402  1.00  0.00           H  
HETATM  120  H64 UNL     1       1.011  -0.251   3.369  1.00  0.00           H  
HETATM  121  H65 UNL     1       1.696  -2.322   2.336  1.00  0.00           H  
HETATM  122  H66 UNL     1       2.504  -0.916   1.514  1.00  0.00           H  
HETATM  123  H67 UNL     1       4.491  -1.507   3.165  1.00  0.00           H  
HETATM  124  H68 UNL     1       3.541  -2.903   3.659  1.00  0.00           H  
HETATM  125  H69 UNL     1       5.474  -3.369   2.067  1.00  0.00           H  
HETATM  126  H70 UNL     1       4.801  -2.212   0.921  1.00  0.00           H  
HETATM  127  H71 UNL     1       4.613  -4.685   0.417  1.00  0.00           H  
HETATM  128  H72 UNL     1       3.314  -4.774   1.617  1.00  0.00           H  
HETATM  129  H73 UNL     1       3.397  -3.048  -0.924  1.00  0.00           H  
HETATM  130  H74 UNL     1       2.115  -2.889   0.252  1.00  0.00           H  
HETATM  131  H75 UNL     1       3.132  -5.268  -1.363  1.00  0.00           H  
HETATM  132  H76 UNL     1       1.711  -4.336  -1.787  1.00  0.00           H  
HETATM  133  H77 UNL     1       2.215  -6.313   0.524  1.00  0.00           H  
HETATM  134  H78 UNL     1       1.318  -6.665  -0.944  1.00  0.00           H  
HETATM  135  H79 UNL     1      -0.619  -5.384  -0.318  1.00  0.00           H  
HETATM  136  H80 UNL     1      -0.143  -6.573   0.885  1.00  0.00           H  
HETATM  137  H81 UNL     1       0.619  -4.811   2.404  1.00  0.00           H  
HETATM  138  H82 UNL     1       0.104  -3.516   1.166  1.00  0.00           H  
HETATM  139  H83 UNL     1      -1.689  -5.605   2.383  1.00  0.00           H  
HETATM  140  H84 UNL     1      -2.051  -4.332   1.082  1.00  0.00           H  
HETATM  141  H85 UNL     1      -0.759  -3.745   3.778  1.00  0.00           H  
HETATM  142  H86 UNL     1      -1.286  -2.576   2.564  1.00  0.00           H  
HETATM  143  H87 UNL     1      -3.226  -4.252   4.263  1.00  0.00           H  
HETATM  144  H88 UNL     1      -2.840  -2.525   4.332  1.00  0.00           H  
HETATM  145  H89 UNL     1      -3.884  -3.818   1.799  1.00  0.00           H  
HETATM  146  H90 UNL     1      -3.585  -2.048   2.135  1.00  0.00           H  
HETATM  147  H91 UNL     1      -6.011  -3.007   2.289  1.00  0.00           H  
HETATM  148  H92 UNL     1      -5.474  -3.532   3.979  1.00  0.00           H  
HETATM  149  H93 UNL     1      -5.364  -1.800   3.506  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5    5   64
CONECT    5    6   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   15   82
CONECT   15   16   83
CONECT   16   17   18   84
CONECT   17   85
CONECT   18   19   31   86
CONECT   19   20   87   88
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   29   30
CONECT   28   93   94   95
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31   32  102
CONECT   32   33   33   34
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45  123  124
CONECT   45   46  125  126
CONECT   46   47  127  128
CONECT   47   48  129  130
CONECT   48   49  131  132
CONECT   49   50  133  134
CONECT   50   51  135  136
CONECT   51   52  137  138
CONECT   52   53  139  140
CONECT   53   54  141  142
CONECT   54   55  143  144
CONECT   55   56  145  146
CONECT   56  147  148  149
END
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SMILES for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC
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INCHI for HMDB0240635 (SM(d18:2(4E,14Z)/24:0))

InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h11,13,38,40,45-46,50H,6-10,12,14-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b13-11-,40-38+/t45-,46+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SphingomyelinHMDB
N-(Tetracosanoyl)-1-phosphocholine-4E,14Z-sphingdienineHMDB
Sphingomyelin(D18:2/24:0)HMDB
N-(Tetracosanoyl)-1-phosphocholine-sphinga-4E,14Z-dieneHMDB
N-(Tetracosanoyl)-1-phosphocholine-sphinga-4E,14Z-dienineHMDB
N-(Tetracosanoyl)-1-phosphocholine-4,14-sphingenineHMDB
N-(Tetracosanoyl)-1-phosphocholine-(4E,14Z)-4,14-sphingenineHMDB
SM D18:2(4E,14Z)/24:0HMDB
SM D18:2/24:0HMDB
SM(D18:2/24:0)HMDB
Sphingomyelin (D18:2(4E,14Z),C24:0)HMDB
Sphingomyelin (D18:2(4E,14Z)/24:0)HMDB
Sphingomyelin (D18:2,C24:0)HMDB
Sphingomyelin (D18:2/24:0)HMDB
Sphingomyelin(D18:2(4E,14Z)/24:0)HMDB
SM(d18:2(4E,14Z)/24:0)HMDB
Chemical FormulaC47H93N2O6P
Average Molecular Weight813.243
Monoisotopic Molecular Weight812.677125721
IUPAC Name(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-tetracosanamidooctadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-tetracosanamidooctadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium
CAS Registry Number2292199-45-0
SMILES
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC
InChI Identifier
InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h11,13,38,40,45-46,50H,6-10,12,14-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b13-11-,40-38+/t45-,46+/m0/s1
InChI KeyDACOGJMBYLZYDH-GXJPFUDISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sphingomyelins. These are sphingolipids containing a backbone formed of an alcohol - sphingosine, a phosphate group, a choline and fatty acid chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentSphingomyelins
Alternative Parents
Substituents
  • Ceramide phosphocholine
  • Phosphocholine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty amide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic zwitterion
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID113381542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52931217
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]