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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-12-18 18:31:08 UTC

Update Date

2022-11-30 19:53:42 UTC

HMDB ID

HMDB0240612

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d18:1/14:1(9Z))

Description

Sphingomyelin (d18:1/14:1(9Z)) or SM(d18:1/14:1(9Z)) 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(d18:1/14:1(9Z)) consists of a sphingosine backbone and a myristoleic 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

SM(d18:1/14:1(9Z))
  Mrv1652312181919292D          

 47 46  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
  -11.6663    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3805    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0946    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8087    0.3585    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
  -10.0475   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4757   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -0.7679    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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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  2  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
M  CHG  2   8  -1  12   1
M  END

HMDB0240612
     RDKit          3D
SM(d18:1/14:1(9Z))
119118  0  0  0  0  0  0  0  0999 V2000
    0.3598    0.9656    9.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.4653   10.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.4391    9.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -1.2314    7.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -1.4353    7.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.3470    7.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -3.3055    6.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -3.0753    4.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -4.0612    3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -3.9239    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -4.9625    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -5.0375    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -3.8162   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.3377   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -3.8268    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -2.2737   -1.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -1.7460   -1.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9305   -2.1602   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -3.5338   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -3.8630   -4.0006 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3708   -3.8901   -3.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -5.3216   -4.6240 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4334   -2.6110   -5.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.9769   -5.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.8792   -6.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -1.2760   -7.5960 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.7615   -0.0269   -8.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -1.9876   -8.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -2.0181   -7.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.2428   -1.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4146    0.3015   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.2732   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.5056    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    1.9467    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    3.1525    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    3.6594    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    2.6311    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    2.1215    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    3.1517   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    2.4865   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    3.5036   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    4.5942   -2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    5.5224   -3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    6.1791   -3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    7.1016   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    8.1674   -4.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.5855   10.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.3019    9.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.0786    9.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.6369   11.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -0.6358   10.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.2141    9.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -2.4530    9.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.9077    7.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.1984    7.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.8107    8.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -2.4321    7.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -3.2705    6.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -4.3464    6.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -3.3195    4.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -2.0558    4.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -4.0284    3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -5.1167    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -2.9014    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -4.1181    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -4.9257    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -5.9544    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -5.3781   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -5.8548   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -4.0738   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -2.9633   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.8509   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.1669   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6649   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -1.7501   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -2.6802   -6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.4984   -4.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -0.1854   -6.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -0.2200   -5.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    0.7594   -8.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.2612   -7.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.3039   -9.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -2.0463   -9.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -1.5072   -8.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -3.0361   -8.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -1.8129   -7.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -3.1188   -7.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -1.7139   -6.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    0.1145   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.5455   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.3866    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    2.1748    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    1.0914    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.3026    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    3.9204    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    2.8693   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    3.8774    2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    4.6276    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8254    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    3.0980    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    1.3283    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    1.6428   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    3.6375    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    3.9363   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    2.0781   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.6591   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    3.9998   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    3.0300   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    4.1665   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    5.2153   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    6.3532   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 14 15  2  0
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M  CHG  2  22  -1  26   1
M  END

SM(d18:1/14:1(9Z))
  Mrv1652312181919292D          

 47 46  0  0  0  0            999 V2000
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    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
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  2  1  1  0  0  0  0
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  4 33  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
HMDB0240612

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H73N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h13,15,28,30,35-36,40H,6-12,14,16-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b15-13-,30-28+/t35-,36+/m0/s1

> <INCHI_KEY>
SOWIKWJDPCEPOJ-IOBGKIDWSA-N

> <FORMULA>
C37H73N2O6P

> <MOLECULAR_WEIGHT>
672.973

> <EXACT_MASS>
672.520625077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.14451225387518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-tetradec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
5.724998754194923

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.507093903443899

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8651550352706057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0502041461202847

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
205.85650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-tetradec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240612
     RDKit          3D
SM(d18:1/14:1(9Z))
119118  0  0  0  0  0  0  0  0999 V2000
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    3.1456   -1.7460   -1.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3826   -5.3781   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -5.8548   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -4.0738   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -2.9633   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.8509   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.1669   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6649   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -1.7501   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -2.6802   -6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.4984   -4.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -0.1854   -6.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -0.2200   -5.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    0.7594   -8.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.2612   -7.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.3039   -9.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -2.0463   -9.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -1.5072   -8.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -3.0361   -8.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -1.8129   -7.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -3.1188   -7.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -1.7139   -6.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    0.1145   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.5455   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.3866    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    2.1748    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    1.0914    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.3026    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    3.9204    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    2.8693   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    3.8774    2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    4.6276    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8254    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    3.0980    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    1.3283    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    1.6428   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    3.6375    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    3.9363   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    2.0781   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.6591   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    3.9998   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    3.0300   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    4.1665   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    5.2153   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    6.3532   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    4.9997   -4.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577    5.4437   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    6.7886   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550    7.6317   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    6.5284   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    9.0971   -5.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    7.7867   -5.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    8.3606   -3.9070 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  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
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 16 72  1  0
 17 73  1  1
 18 74  1  0
 18 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  6
 31 90  1  0
 32 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 46119  1  0
M  CHG  2  22  -1  26   1
M  END

HEADER    PROTEIN                                 18-DEC-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d18:1/14:1(9Z))                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-DEC-19         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     -21.777   1.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.110   0.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.443   1.440   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.776   0.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -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     -18.755  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.088  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.421  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.754  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -24.087  -1.433   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                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0240612
HETATM    1  C1  UNL     1       0.360   0.966   9.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.074  -0.465  10.342  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.762  -1.439   9.402  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.289  -1.231   7.974  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.154  -1.435   7.843  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.665  -2.347   7.062  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.955  -3.305   6.200  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.378  -3.075   4.740  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.642  -4.061   3.901  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.999  -3.924   2.413  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.190  -4.963   1.708  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.364  -5.037   0.236  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.033  -3.816  -0.541  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.346  -3.338  -0.417  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.178  -3.827   0.396  1.00  0.00           O  
HETATM   16  N1  UNL     1       1.795  -2.274  -1.240  1.00  0.00           N  
HETATM   17  C15 UNL     1       3.146  -1.746  -1.168  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.931  -2.160  -2.410  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.025  -3.534  -2.554  1.00  0.00           O  
HETATM   20  P1  UNL     1       4.884  -3.863  -4.001  1.00  0.00           P  
HETATM   21  O3  UNL     1       6.371  -3.890  -3.751  1.00  0.00           O  
HETATM   22  O4  UNL     1       4.309  -5.322  -4.624  1.00  0.00           O1-
HETATM   23  O5  UNL     1       4.433  -2.611  -5.064  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.531  -1.977  -5.600  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.056  -0.879  -6.497  1.00  0.00           C  
HETATM   26  N2  UNL     1       4.239  -1.276  -7.596  1.00  0.00           N1+
HETATM   27  C19 UNL     1       3.761  -0.027  -8.219  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.958  -1.988  -8.628  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.064  -2.018  -7.237  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.161  -0.243  -1.097  1.00  0.00           C  
HETATM   31  O6  UNL     1       4.415   0.302  -0.973  1.00  0.00           O  
HETATM   32  C23 UNL     1       2.149   0.273  -0.156  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.229   1.506   0.336  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.160   1.947   1.277  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.438   3.152   0.717  1.00  0.00           C  
HETATM   36  C27 UNL     1      -0.681   3.659   1.557  1.00  0.00           C  
HETATM   37  C28 UNL     1      -1.764   2.631   1.780  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.350   2.122   0.500  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.982   3.152  -0.390  1.00  0.00           C  
HETATM   40  C31 UNL     1      -3.500   2.486  -1.648  1.00  0.00           C  
HETATM   41  C32 UNL     1      -4.140   3.504  -2.557  1.00  0.00           C  
HETATM   42  C33 UNL     1      -3.210   4.594  -2.991  1.00  0.00           C  
HETATM   43  C34 UNL     1      -3.932   5.522  -3.925  1.00  0.00           C  
HETATM   44  C35 UNL     1      -5.142   6.179  -3.346  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.772   7.102  -4.389  1.00  0.00           C  
HETATM   46  C37 UNL     1      -4.740   8.167  -4.787  1.00  0.00           C  
HETATM   47  H1  UNL     1       0.264   1.586  10.874  1.00  0.00           H  
HETATM   48  H2  UNL     1      -0.427   1.302   9.258  1.00  0.00           H  
HETATM   49  H3  UNL     1       1.386   1.079   9.565  1.00  0.00           H  
HETATM   50  H4  UNL     1       0.483  -0.637  11.354  1.00  0.00           H  
HETATM   51  H5  UNL     1      -1.022  -0.636  10.383  1.00  0.00           H  
HETATM   52  H6  UNL     1       1.827  -1.214   9.445  1.00  0.00           H  
HETATM   53  H7  UNL     1       0.474  -2.453   9.700  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.853  -1.908   7.349  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.539  -0.198   7.627  1.00  0.00           H  
HETATM   56  H10 UNL     1      -1.874  -0.811   8.414  1.00  0.00           H  
HETATM   57  H11 UNL     1      -2.777  -2.432   7.025  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.124  -3.271   6.219  1.00  0.00           H  
HETATM   59  H13 UNL     1      -1.335  -4.346   6.454  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.462  -3.319   4.680  1.00  0.00           H  
HETATM   61  H15 UNL     1      -1.119  -2.056   4.460  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.450  -4.028   3.964  1.00  0.00           H  
HETATM   63  H17 UNL     1      -0.951  -5.117   4.157  1.00  0.00           H  
HETATM   64  H18 UNL     1      -0.824  -2.901   2.055  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.088  -4.118   2.358  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.887  -4.926   1.984  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.541  -5.954   2.120  1.00  0.00           H  
HETATM   68  H22 UNL     1      -1.383  -5.378  -0.048  1.00  0.00           H  
HETATM   69  H23 UNL     1       0.321  -5.855  -0.126  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.197  -4.074  -1.625  1.00  0.00           H  
HETATM   71  H25 UNL     1      -0.718  -2.963  -0.339  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.144  -1.851  -1.920  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.632  -2.167  -0.282  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.472  -1.665  -3.278  1.00  0.00           H  
HETATM   75  H29 UNL     1       4.955  -1.750  -2.296  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.252  -2.680  -6.081  1.00  0.00           H  
HETATM   77  H31 UNL     1       6.110  -1.498  -4.758  1.00  0.00           H  
HETATM   78  H32 UNL     1       5.853  -0.185  -6.845  1.00  0.00           H  
HETATM   79  H33 UNL     1       4.402  -0.220  -5.847  1.00  0.00           H  
HETATM   80  H34 UNL     1       4.526   0.759  -8.194  1.00  0.00           H  
HETATM   81  H35 UNL     1       2.847   0.261  -7.629  1.00  0.00           H  
HETATM   82  H36 UNL     1       3.397  -0.304  -9.219  1.00  0.00           H  
HETATM   83  H37 UNL     1       4.359  -2.046  -9.569  1.00  0.00           H  
HETATM   84  H38 UNL     1       5.909  -1.507  -8.898  1.00  0.00           H  
HETATM   85  H39 UNL     1       5.177  -3.036  -8.346  1.00  0.00           H  
HETATM   86  H40 UNL     1       2.222  -1.813  -7.962  1.00  0.00           H  
HETATM   87  H41 UNL     1       3.236  -3.119  -7.284  1.00  0.00           H  
HETATM   88  H42 UNL     1       2.640  -1.714  -6.241  1.00  0.00           H  
HETATM   89  H43 UNL     1       2.788   0.115  -2.121  1.00  0.00           H  
HETATM   90  H44 UNL     1       4.665   0.545  -0.059  1.00  0.00           H  
HETATM   91  H45 UNL     1       1.311  -0.387   0.142  1.00  0.00           H  
HETATM   92  H46 UNL     1       3.052   2.175   0.059  1.00  0.00           H  
HETATM   93  H47 UNL     1       0.533   1.091   1.498  1.00  0.00           H  
HETATM   94  H48 UNL     1       1.703   2.303   2.201  1.00  0.00           H  
HETATM   95  H49 UNL     1       1.231   3.920   0.552  1.00  0.00           H  
HETATM   96  H50 UNL     1       0.102   2.869  -0.323  1.00  0.00           H  
HETATM   97  H51 UNL     1      -0.244   3.877   2.572  1.00  0.00           H  
HETATM   98  H52 UNL     1      -1.092   4.628   1.215  1.00  0.00           H  
HETATM   99  H53 UNL     1      -1.363   1.825   2.424  1.00  0.00           H  
HETATM  100  H54 UNL     1      -2.589   3.098   2.359  1.00  0.00           H  
HETATM  101  H55 UNL     1      -3.105   1.328   0.666  1.00  0.00           H  
HETATM  102  H56 UNL     1      -1.515   1.643  -0.070  1.00  0.00           H  
HETATM  103  H57 UNL     1      -3.855   3.638   0.091  1.00  0.00           H  
HETATM  104  H58 UNL     1      -2.280   3.936  -0.711  1.00  0.00           H  
HETATM  105  H59 UNL     1      -2.618   2.078  -2.234  1.00  0.00           H  
HETATM  106  H60 UNL     1      -4.183   1.659  -1.424  1.00  0.00           H  
HETATM  107  H61 UNL     1      -5.011   4.000  -2.034  1.00  0.00           H  
HETATM  108  H62 UNL     1      -4.575   3.030  -3.466  1.00  0.00           H  
HETATM  109  H63 UNL     1      -2.341   4.167  -3.552  1.00  0.00           H  
HETATM  110  H64 UNL     1      -2.838   5.215  -2.140  1.00  0.00           H  
HETATM  111  H65 UNL     1      -3.266   6.353  -4.282  1.00  0.00           H  
HETATM  112  H66 UNL     1      -4.237   5.000  -4.874  1.00  0.00           H  
HETATM  113  H67 UNL     1      -5.958   5.444  -3.083  1.00  0.00           H  
HETATM  114  H68 UNL     1      -4.931   6.789  -2.445  1.00  0.00           H  
HETATM  115  H69 UNL     1      -6.655   7.632  -4.015  1.00  0.00           H  
HETATM  116  H70 UNL     1      -6.024   6.528  -5.301  1.00  0.00           H  
HETATM  117  H71 UNL     1      -5.275   9.097  -5.031  1.00  0.00           H  
HETATM  118  H72 UNL     1      -4.189   7.787  -5.655  1.00  0.00           H  
HETATM  119  H73 UNL     1      -4.079   8.361  -3.907  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6    6   56
CONECT    6    7   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   15   16
CONECT   16   17   72
CONECT   17   18   30   73
CONECT   18   19   74   75
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   23   24
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   28   29
CONECT   27   80   81   82
CONECT   28   83   84   85
CONECT   29   86   87   88
CONECT   30   31   32   89
CONECT   31   90
CONECT   32   33   33   91
CONECT   33   34   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43   44  111  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46  117  118  119
END

HMDB0240612
     RDKit          3D
SM(d18:1/14:1(9Z))
119118  0  0  0  0  0  0  0  0999 V2000
    0.3598    0.9656    9.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.4653   10.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.4391    9.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -1.2314    7.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -1.4353    7.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.3470    7.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -3.3055    6.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -3.0753    4.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -4.0612    3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -3.9239    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -4.9625    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -5.0375    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -3.8162   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -3.3377   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -3.8268    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -2.2737   -1.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -1.7460   -1.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9305   -2.1602   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -3.5338   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -3.8630   -4.0006 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3708   -3.8901   -3.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -5.3216   -4.6240 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4334   -2.6110   -5.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -1.9769   -5.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.8792   -6.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -1.2760   -7.5960 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.7615   -0.0269   -8.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -1.9876   -8.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -2.0181   -7.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.2428   -1.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4146    0.3015   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.2732   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.5056    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    1.9467    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    3.1525    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    3.6594    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    2.6311    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    2.1215    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    3.1517   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    2.4865   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    3.5036   -2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    4.5942   -2.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    5.5224   -3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    6.1791   -3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    7.1016   -4.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    8.1674   -4.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.5855   10.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.3019    9.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.0786    9.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.6369   11.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -0.6358   10.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.2141    9.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -2.4530    9.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.9077    7.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.1984    7.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.8107    8.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -2.4321    7.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -3.2705    6.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -4.3464    6.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -3.3195    4.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -2.0558    4.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -4.0284    3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -5.1167    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -2.9014    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -4.1181    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -4.9257    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -5.9544    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -5.3781   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -5.8548   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -4.0738   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -2.9633   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -1.8509   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.1669   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6649   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -1.7501   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -2.6802   -6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.4984   -4.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -0.1854   -6.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -0.2200   -5.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    0.7594   -8.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.2612   -7.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.3039   -9.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -2.0463   -9.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -1.5072   -8.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -3.0361   -8.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -1.8129   -7.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -3.1188   -7.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -1.7139   -6.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    0.1145   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.5455   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.3866    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    2.1748    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    1.0914    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.3026    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    3.9204    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    2.8693   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    3.8774    2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    4.6276    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8254    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    3.0980    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    1.3283    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    1.6428   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    3.6375    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    3.9363   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    2.0781   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.6591   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    3.9998   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    3.0300   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    4.1665   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    5.2153   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    6.3532   -4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    4.9997   -4.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577    5.4437   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    6.7886   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550    7.6317   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    6.5284   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    9.0971   -5.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    7.7867   -5.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    8.3606   -3.9070 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  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
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
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 12 69  1  0
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 16 72  1  0
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 24 76  1  0
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 29 87  1  0
 29 88  1  0
 30 89  1  6
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 32 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 46119  1  0
M  CHG  2  22  -1  26   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SM d18:1/14:1(9Z)	HMDB
SM(d18:1/14:1(9Z))	HMDB
Sphingomyelin (d18:1,C14:1(9Z))	HMDB
Sphingomyelin (d18:1/14:1(9Z))	HMDB
N-(9Z-Tetradecenoyl)-sphing-4-enine-1-phosphocholine	HMDB
SM(32:2)	HMDB
SM(d18:1/14:1)	HMDB
Sphingomyelin	MetBuilder
N-(9Z-Tetradecenoyl)-1-phosphocholine-sphing-4-enine	MetBuilder
Sphingomyelin(D18:1/14:1(9Z))	MetBuilder
N-(9Z-Tetradecenoyl)-1-phosphocholine-sphingosine	MetBuilder
N-(9Z-Tetradecenoyl)-1-phosphocholine-D-erythro-sphingosine	MetBuilder
N-(9Z-Tetradecenoyl)-1-phosphocholine-4-sphingenine	MetBuilder
N-(9Z-Tetradecenoyl)-1-phosphocholine-D-sphingosine	MetBuilder
N-(9Z-Tetradecenoyl)-1-phosphocholine-sphingenine	MetBuilder
N-(9Z-Tetradecenoyl)-1-phosphocholine-erythro-4-sphingenine	MetBuilder

Chemical Formula

C₃₇H₇₃N₂O₆P

Average Molecular Weight

672.973

Monoisotopic Molecular Weight

672.520625077

IUPAC Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-tetradec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-tetradec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

222403-65-8

SMILES

[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C/CCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H73N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h13,15,28,30,35-36,40H,6-12,14,16-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b15-13-,30-28+/t35-,36+/m0/s1

InChI Key

SOWIKWJDPCEPOJ-IOBGKIDWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphocholine
Dialkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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

cell membrane (PMID: 9009829)
golgi apparatus membrane (PMID: 11062253)

Organelle

endoplasmic reticulum (PMID: 9009829)

Cell

All cells and tissues (HMDB: HMDB0240612)

Organ

Placenta (HMDB: HMDB0240612)

Process

Naturally occurring process

Biological process

Cellular process

Signal transduction (PMID: 8086039)

Role

Biological role

Nutrient

Nutrient (PMID: 23684760)

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.59	ALOGPS
logP	5.72	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.92 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	205.86 m³·mol⁻¹	ChemAxon
Polarizability	83.14 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
DeepCCS	[M+H]+	272.396	30932474
DeepCCS	[M-H]-	270.495	30932474
DeepCCS	[M-2H]-	303.737	30932474
DeepCCS	[M+Na]+	278.309	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
SM(d18:1/14:1(9Z))	[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C/CCCC)[C@H](O)\C=C\CCCCCCCCCCCCC	4573.9	Standard polar	33892256
SM(d18:1/14:1(9Z))	[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C/CCCC)[C@H](O)\C=C\CCCCCCCCCCCCC	3745.0	Standard non polar	33892256
SM(d18:1/14:1(9Z))	[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C/CCCC)[C@H](O)\C=C\CCCCCCCCCCCCC	4659.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
SM(d18:1/14:1(9Z)),2TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)N([C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4487.3	Semi standard non polar	33892256
SM(d18:1/14:1(9Z)),2TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)N([C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4287.9	Standard non polar	33892256
SM(d18:1/14:1(9Z)),2TMS,isomer #1	CCCC/C=C\CCCCCCCC(=O)N([C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4991.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - SM(d18:1/14:1(9Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM(d18:1/14:1(9Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM(d18:1/14:1(9Z)) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM(d18:1/14:1(9Z)) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 10V, Positive-QTOF	splash10-0002-0000019000-b418fded8fdd0de7ddc3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 20V, Positive-QTOF	splash10-03dk-0000079000-78d13c444dd6b3352ccf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 40V, Positive-QTOF	splash10-03di-0000393000-fef8ef8a379b09bfd6e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 10V, Negative-QTOF	splash10-00di-0000009000-3570d1ae975e04517ca0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 20V, Negative-QTOF	splash10-00di-1000029000-476f67f6e5cb457b3c2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 40V, Negative-QTOF	splash10-004i-9000000000-16575251574243f4fa2f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 10V, Positive-QTOF	splash10-00e9-0600009000-d2dcc4e7719566c60e93	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 20V, Positive-QTOF	splash10-00e9-0600009000-d2dcc4e7719566c60e93	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 40V, Positive-QTOF	splash10-001i-0900003000-764cc8c526927ad770b7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 10V, Positive-QTOF	splash10-004i-0000109000-0eac29700434e50519dd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 20V, Positive-QTOF	splash10-004k-0000709000-f65572ee809c6573a1cb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM(d18:1/14:1(9Z)) 40V, Positive-QTOF	splash10-0002-0000902000-39c3e29549bf8ef5fe4f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Placenta

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

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 ]

Showing metabocard for SM(d18:1/14:1(9Z)) (HMDB0240612)

MOL for HMDB0240612 (SM(d18:1/14:1(9Z)))

3D MOL for HMDB0240612 (SM(d18:1/14:1(9Z)))

3D SDF for HMDB0240612 (SM(d18:1/14:1(9Z)))

3D-SDF for HMDB0240612 (SM(d18:1/14:1(9Z)))

PDB for HMDB0240612 (SM(d18:1/14:1(9Z)))

3D PDB for HMDB0240612 (SM(d18:1/14:1(9Z)))

SMILES for HMDB0240612 (SM(d18:1/14:1(9Z)))

INCHI for HMDB0240612 (SM(d18:1/14:1(9Z)))

Structure for HMDB0240612 (SM(d18:1/14:1(9Z)))

3D Structure for HMDB0240612 (SM(d18:1/14:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra