MiMeDB: Showing metabocard for SM(d18:0/16:0) (MMDBc0000629)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:51:29 UTC

Update Date

2024-04-30 19:33:21 UTC

Metabolite ID

MMDBc0000629

Metabolite Identification

Common Name

SM(d18:0/16:0)

Description

Sphingomyelin (d18:0/16:0) or SM(d18:0/16:0) 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(d18:0/16:0) consists of a sphinganine backbone and a palmitic 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(d18:0/16:0)
  Mrv1652303062020222D          

 49 48  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
   -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
  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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
M  CHG  2   8  -1  12   1
M  END

HMDB0010168
     RDKit          3D
SM(d18:0/16:0)
129128  0  0  0  0  0  0  0  0999 V2000
   -2.8466    6.4433   -2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    5.2409   -2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    4.3343   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    3.8160   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    2.9189   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.6966   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    2.7005    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    3.1399    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    4.2237    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    4.3139    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    4.4720   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    3.5904   -1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.1817   -1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    1.4775   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0992   -3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -0.9105   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.6223   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -2.2100   -2.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -3.2852   -1.5890 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4266   -2.9641   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -3.8333    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -3.6059    2.0048 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4108   -4.5620    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -4.0257    1.8925 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0079   -2.0439    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -2.1539    4.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -0.8668    4.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.1759    4.4402 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1210    0.1135    5.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.4723    4.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.0604    3.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -4.5597   -2.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2740   -4.4856   -3.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -5.8667   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -6.2698   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -6.2584   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -6.8029   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -6.0436   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -6.6475    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -5.9557    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -4.4921    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -4.3254   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -2.8835   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -2.1676    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569   -0.7047    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    0.0210   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -0.0154    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    0.6027    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    7.0216   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    6.1754   -3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    7.0655   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    5.6209   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    4.6834   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    3.4637   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    4.8462   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    4.6192   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    3.2074   -3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    2.6671   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    2.0025   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    4.5599   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    3.9103    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    2.0988   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.9064    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    3.2183    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.1986    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    5.2589    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    4.2147    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    3.4609    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    5.2026    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    5.5196   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    4.6938   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    3.6146   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    4.0452   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    1.6240   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    2.2643   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.1020   -3.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    1.5024   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.0468   -4.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2714   -4.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -2.4587   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -3.1446   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -2.8750   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.9431   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -2.7022    4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -2.8299    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -0.4720    4.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.0133    5.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    0.2433    5.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.9006    6.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.8482    5.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.6135    5.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    2.3061    4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.5256    4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.8427    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9070    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.1642    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -4.6091   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -5.1687   -4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -5.9755   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -6.6922   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -7.3733   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.8013   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -6.7812   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -5.1672   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -6.6741   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -7.9092   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -4.9760   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -6.2460    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -6.6315   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -7.6921    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -6.4602    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -5.9635    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3877   -3.9051    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2853   -2.8572   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7833   -0.4257   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2355   -0.1527    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 31 96  1  0
 32 97  1  6
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 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
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 39109  1  0
 39110  1  0
 40111  1  0
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 46123  1  0
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 48127  1  0
 48128  1  0
 48129  1  0
M  CHG  2  24  -1  28   1
M  END

SM(d18:0/16:0)
  Mrv1652303062020222D          

 49 48  0  0  0  0            999 V2000
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    2.6135    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    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
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   -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
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
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  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
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 12 13  1  0  0  0  0
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 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 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
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 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
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
MMDBc0000629

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1

> <INCHI_KEY>
QHZIGNLCLJPLCU-QPPIDDCLSA-N

> <FORMULA>
C39H81N2O6P

> <MOLECULAR_WEIGHT>
705.059

> <EXACT_MASS>
704.583225334

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.8546797155819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
7.182071937528256

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.700289304676609

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8652748191161206

> <JCHEM_PKA_STRONGEST_BASIC>
-1.044531746191455

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
212.97930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010168
     RDKit          3D
SM(d18:0/16:0)
129128  0  0  0  0  0  0  0  0999 V2000
   -2.8466    6.4433   -2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7117    4.2237    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    4.3139    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2909    1.4775   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0992   -3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5627   -6.8029   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -6.0436   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9901   -5.9557    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0034   -0.0154    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    0.6027    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0976    4.6834   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    3.4637   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    4.8462   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    4.6192   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    3.2074   -3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    2.6671   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    2.0025   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    4.5599   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    3.9103    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    2.0988   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.9064    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    3.2183    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.1986    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    5.2589    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    4.2147    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    3.4609    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    5.2026    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    5.5196   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    4.6938   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    3.6146   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    4.0452   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    1.6240   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    2.2643   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.1020   -3.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    1.5024   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.0468   -4.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2714   -4.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -2.4587   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -3.1446   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -2.8750   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.9431   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -2.7022    4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -2.8299    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -0.4720    4.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.0133    5.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    0.2433    5.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.9006    6.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.8482    5.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.6135    5.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    2.3061    4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.5256    4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.8427    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9070    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.1642    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -4.6091   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -5.1687   -4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -5.9755   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -6.6922   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -7.3733   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.8013   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -6.7812   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -5.1672   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -6.6741   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -7.9092   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -4.9760   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -6.2460    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -6.6315   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -7.6921    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -6.4602    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -5.9635    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -4.1314    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.9051    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -4.9056   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -4.7681    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -2.8572   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -2.4314   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.2179    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -2.6722    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.2247    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913   -0.6637   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    1.0740   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.4257   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.5613    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.0580    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.1109    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    1.3572    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.1527    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 19 32  1  0
 32 33  1  0
 32 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
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 18 80  1  0
 19 81  1  1
 20 82  1  0
 20 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  6
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 48129  1  0
M  CHG  2  24  -1  28   1
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d18:0/16:0)                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-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     -21.777   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     -18.548  -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
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                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0010168
HETATM    1  C1  UNL     1      -2.847   6.443  -2.873  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.567   5.241  -2.293  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.619   4.334  -1.513  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.529   3.816  -2.387  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.605   2.919  -1.637  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.049   3.697  -0.492  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.981   2.701   0.159  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.757   3.140   1.303  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.712   4.224   1.362  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.945   4.314   0.567  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.011   4.472  -0.866  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.512   3.590  -1.883  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.066   2.182  -1.982  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.291   1.478  -3.057  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.653   0.099  -3.405  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.697  -0.911  -2.335  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.129  -0.622  -1.208  1.00  0.00           O  
HETATM   18  N1  UNL     1       3.242  -2.210  -2.601  1.00  0.00           N  
HETATM   19  C17 UNL     1       3.293  -3.285  -1.589  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.427  -2.964  -0.439  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.578  -3.833   0.610  1.00  0.00           O  
HETATM   22  P1  UNL     1       1.769  -3.606   2.005  1.00  0.00           P  
HETATM   23  O3  UNL     1       2.411  -4.562   3.048  1.00  0.00           O  
HETATM   24  O4  UNL     1       0.159  -4.026   1.892  1.00  0.00           O1-
HETATM   25  O5  UNL     1       2.008  -2.044   2.663  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.934  -2.154   4.059  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.127  -0.867   4.746  1.00  0.00           C  
HETATM   28  N2  UNL     1       1.187   0.176   4.440  1.00  0.00           N1+
HETATM   29  C21 UNL     1       0.121   0.114   5.441  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.824   1.472   4.646  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.567   0.060   3.159  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.336  -4.560  -2.293  1.00  0.00           C  
HETATM   33  O6  UNL     1       2.274  -4.486  -3.340  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.122  -5.867  -1.671  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.814  -6.270  -1.101  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.709  -6.258  -2.136  1.00  0.00           C  
HETATM   37  C28 UNL     1      -0.563  -6.803  -1.588  1.00  0.00           C  
HETATM   38  C29 UNL     1      -1.069  -6.044  -0.398  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.410  -6.647   0.035  1.00  0.00           C  
HETATM   40  C31 UNL     1      -2.990  -5.956   1.207  1.00  0.00           C  
HETATM   41  C32 UNL     1      -3.294  -4.492   0.935  1.00  0.00           C  
HETATM   42  C33 UNL     1      -4.295  -4.325  -0.156  1.00  0.00           C  
HETATM   43  C34 UNL     1      -4.561  -2.884  -0.445  1.00  0.00           C  
HETATM   44  C35 UNL     1      -5.047  -2.168   0.763  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.357  -0.705   0.482  1.00  0.00           C  
HETATM   46  C37 UNL     1      -4.157   0.021  -0.056  1.00  0.00           C  
HETATM   47  C38 UNL     1      -3.003  -0.015   0.906  1.00  0.00           C  
HETATM   48  C39 UNL     1      -3.314   0.603   2.237  1.00  0.00           C  
HETATM   49  H1  UNL     1      -3.586   7.022  -3.445  1.00  0.00           H  
HETATM   50  H2  UNL     1      -2.025   6.175  -3.540  1.00  0.00           H  
HETATM   51  H3  UNL     1      -2.415   7.066  -2.069  1.00  0.00           H  
HETATM   52  H4  UNL     1      -4.307   5.621  -1.566  1.00  0.00           H  
HETATM   53  H5  UNL     1      -4.098   4.683  -3.065  1.00  0.00           H  
HETATM   54  H6  UNL     1      -3.254   3.464  -1.200  1.00  0.00           H  
HETATM   55  H7  UNL     1      -2.295   4.846  -0.614  1.00  0.00           H  
HETATM   56  H8  UNL     1      -0.949   4.619  -2.887  1.00  0.00           H  
HETATM   57  H9  UNL     1      -1.966   3.207  -3.245  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.237   2.667  -2.331  1.00  0.00           H  
HETATM   59  H11 UNL     1      -1.097   2.003  -1.249  1.00  0.00           H  
HETATM   60  H12 UNL     1       0.525   4.560  -0.937  1.00  0.00           H  
HETATM   61  H13 UNL     1      -0.740   3.910   0.245  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.480   2.099  -0.613  1.00  0.00           H  
HETATM   63  H15 UNL     1       0.218   1.906   0.560  1.00  0.00           H  
HETATM   64  H16 UNL     1       1.002   3.218   2.198  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.325   2.199   1.674  1.00  0.00           H  
HETATM   66  H18 UNL     1       2.190   5.259   1.407  1.00  0.00           H  
HETATM   67  H19 UNL     1       3.097   4.215   2.465  1.00  0.00           H  
HETATM   68  H20 UNL     1       4.605   3.461   0.956  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.557   5.203   0.993  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.578   5.520  -1.099  1.00  0.00           H  
HETATM   71  H23 UNL     1       5.126   4.694  -1.125  1.00  0.00           H  
HETATM   72  H24 UNL     1       2.424   3.615  -2.090  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.903   4.045  -2.890  1.00  0.00           H  
HETATM   74  H26 UNL     1       3.996   1.624  -1.065  1.00  0.00           H  
HETATM   75  H27 UNL     1       5.139   2.264  -2.288  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.395   2.102  -3.998  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.194   1.502  -2.819  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.604   0.047  -4.020  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.860  -0.271  -4.135  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.846  -2.459  -3.519  1.00  0.00           H  
HETATM   81  H33 UNL     1       4.393  -3.145  -1.139  1.00  0.00           H  
HETATM   82  H34 UNL     1       1.366  -2.875  -0.775  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.684  -1.943  -0.022  1.00  0.00           H  
HETATM   84  H36 UNL     1       1.012  -2.702   4.361  1.00  0.00           H  
HETATM   85  H37 UNL     1       2.779  -2.830   4.365  1.00  0.00           H  
HETATM   86  H38 UNL     1       3.157  -0.472   4.518  1.00  0.00           H  
HETATM   87  H39 UNL     1       2.111  -1.013   5.870  1.00  0.00           H  
HETATM   88  H40 UNL     1      -0.884   0.243   5.011  1.00  0.00           H  
HETATM   89  H41 UNL     1       0.246   0.901   6.232  1.00  0.00           H  
HETATM   90  H42 UNL     1       0.152  -0.848   5.960  1.00  0.00           H  
HETATM   91  H43 UNL     1       1.958   1.613   5.752  1.00  0.00           H  
HETATM   92  H44 UNL     1       1.165   2.306   4.345  1.00  0.00           H  
HETATM   93  H45 UNL     1       2.789   1.526   4.159  1.00  0.00           H  
HETATM   94  H46 UNL     1      -0.220   0.843   3.036  1.00  0.00           H  
HETATM   95  H47 UNL     1      -0.006  -0.907   3.054  1.00  0.00           H  
HETATM   96  H48 UNL     1       1.261   0.164   2.311  1.00  0.00           H  
HETATM   97  H49 UNL     1       4.250  -4.609  -2.921  1.00  0.00           H  
HETATM   98  H50 UNL     1       2.570  -5.169  -4.015  1.00  0.00           H  
HETATM   99  H51 UNL     1       3.880  -5.975  -0.843  1.00  0.00           H  
HETATM  100  H52 UNL     1       3.387  -6.692  -2.421  1.00  0.00           H  
HETATM  101  H53 UNL     1       1.950  -7.373  -0.799  1.00  0.00           H  
HETATM  102  H54 UNL     1       1.429  -5.801  -0.227  1.00  0.00           H  
HETATM  103  H55 UNL     1       1.031  -6.781  -3.070  1.00  0.00           H  
HETATM  104  H56 UNL     1       0.475  -5.167  -2.361  1.00  0.00           H  
HETATM  105  H57 UNL     1      -1.356  -6.674  -2.388  1.00  0.00           H  
HETATM  106  H58 UNL     1      -0.473  -7.909  -1.352  1.00  0.00           H  
HETATM  107  H59 UNL     1      -1.140  -4.976  -0.512  1.00  0.00           H  
HETATM  108  H60 UNL     1      -0.339  -6.246   0.446  1.00  0.00           H  
HETATM  109  H61 UNL     1      -3.044  -6.631  -0.868  1.00  0.00           H  
HETATM  110  H62 UNL     1      -2.184  -7.692   0.284  1.00  0.00           H  
HETATM  111  H63 UNL     1      -3.875  -6.460   1.637  1.00  0.00           H  
HETATM  112  H64 UNL     1      -2.215  -5.963   2.027  1.00  0.00           H  
HETATM  113  H65 UNL     1      -3.776  -4.131   1.893  1.00  0.00           H  
HETATM  114  H66 UNL     1      -2.388  -3.905   0.804  1.00  0.00           H  
HETATM  115  H67 UNL     1      -4.056  -4.906  -1.079  1.00  0.00           H  
HETATM  116  H68 UNL     1      -5.286  -4.768   0.190  1.00  0.00           H  
HETATM  117  H69 UNL     1      -5.285  -2.857  -1.292  1.00  0.00           H  
HETATM  118  H70 UNL     1      -3.578  -2.431  -0.744  1.00  0.00           H  
HETATM  119  H71 UNL     1      -4.249  -2.218   1.552  1.00  0.00           H  
HETATM  120  H72 UNL     1      -5.942  -2.672   1.156  1.00  0.00           H  
HETATM  121  H73 UNL     1      -5.703  -0.225   1.410  1.00  0.00           H  
HETATM  122  H74 UNL     1      -6.191  -0.664  -0.234  1.00  0.00           H  
HETATM  123  H75 UNL     1      -4.395   1.074  -0.278  1.00  0.00           H  
HETATM  124  H76 UNL     1      -3.783  -0.426  -1.009  1.00  0.00           H  
HETATM  125  H77 UNL     1      -2.176   0.561   0.414  1.00  0.00           H  
HETATM  126  H78 UNL     1      -2.586  -1.058   1.017  1.00  0.00           H  
HETATM  127  H79 UNL     1      -4.293   1.111   2.288  1.00  0.00           H  
HETATM  128  H80 UNL     1      -2.517   1.357   2.461  1.00  0.00           H  
HETATM  129  H81 UNL     1      -3.235  -0.153   3.058  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   17   18
CONECT   18   19   80
CONECT   19   20   32   81
CONECT   20   21   82   83
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   25   26
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   30   31
CONECT   29   88   89   90
CONECT   30   91   92   93
CONECT   31   94   95   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48  127  128  129
END

HMDB0010168
     RDKit          3D
SM(d18:0/16:0)
129128  0  0  0  0  0  0  0  0999 V2000
   -2.8466    6.4433   -2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    5.2409   -2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    4.3343   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    3.8160   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    2.9189   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.6966   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    2.7005    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    3.1399    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    4.2237    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    4.3139    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    4.4720   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    3.5904   -1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.1817   -1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    1.4775   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0992   -3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -0.9105   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.6223   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -2.2100   -2.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -3.2852   -1.5890 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4266   -2.9641   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -3.8333    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -3.6059    2.0048 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4108   -4.5620    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -4.0257    1.8925 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0079   -2.0439    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -2.1539    4.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -0.8668    4.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.1759    4.4402 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1210    0.1135    5.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.4723    4.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.0604    3.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -4.5597   -2.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2740   -4.4856   -3.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -5.8667   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -6.2698   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -6.2584   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -6.8029   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -6.0436   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -6.6475    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -5.9557    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -4.4921    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -4.3254   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -2.8835   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -2.1676    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569   -0.7047    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    0.0210   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -0.0154    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    0.6027    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    7.0216   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    6.1754   -3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    7.0655   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    5.6209   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    4.6834   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    3.4637   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    4.8462   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    4.6192   -2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    3.2074   -3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    2.6671   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    2.0025   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    4.5599   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    3.9103    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    2.0988   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.9064    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    3.2183    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.1986    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    5.2589    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    4.2147    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    3.4609    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    5.2026    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    5.5196   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    4.6938   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    3.6146   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    4.0452   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    1.6240   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    2.2643   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.1020   -3.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    1.5024   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.0468   -4.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2714   -4.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -2.4587   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -3.1446   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -2.8750   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.9431   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -2.7022    4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -2.8299    4.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -0.4720    4.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.0133    5.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    0.2433    5.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.9006    6.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.8482    5.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.6135    5.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    2.3061    4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.5256    4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.8427    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9070    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.1642    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -4.6091   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -5.1687   -4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -5.9755   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -6.6922   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -7.3733   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.8013   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -6.7812   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -5.1672   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -6.6741   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -7.9092   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -4.9760   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -6.2460    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -6.6315   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -7.6921    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -6.4602    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -5.9635    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -4.1314    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.9051    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -4.9056   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -4.7681    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -2.8572   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -2.4314   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.2179    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -2.6722    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.2247    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913   -0.6637   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    1.0740   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.4257   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.5613    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.0580    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.1109    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    1.3572    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.1527    3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 15 16  1  0
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 19 20  1  0
 20 21  1  0
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 22 25  1  0
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 27 28  1  0
 28 29  1  0
 28 30  1  0
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 19 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
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 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
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 11 71  1  0
 12 72  1  0
 12 73  1  0
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 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
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 19 81  1  1
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 20 83  1  0
 26 84  1  0
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 27 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
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 31 96  1  0
 32 97  1  6
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 48129  1  0
M  CHG  2  24  -1  28   1
M  END

Synonyms

Value	Source
(2S,3R)-3-Hydroxy-2-(palmitoylamino)octadecyl 2-(trimethylazaniumyl)ethyl phosphate	HMDB, ChEBI
(2S,3R)-3-Hydroxy-2-(palmitoylamino)octadecyl 2-(trimethylazaniumyl)ethyl phosphoric acid	HMDB, Generator
C16 Dihydrosphingomyelin	HMDB, ChEBI
N-(Hexadecanoyl)-sphinganine-1-phosphocholine	HMDB, ChEBI
N-Hexadecanoyl-sphinganine-1-phosphocholine	HMDB, ChEBI
N-Hexadecanoyldihydroceramide-1-phosphocholine	HMDB, ChEBI
N-Palmitoyldihydroceramide-1-phosphocholine	HMDB, ChEBI
N-Palmitoylsphinganine-1-phosphocholine	HMDB, ChEBI
Palmitoyl dihydrosphingomyelin	HMDB, ChEBI
Palmitoyl dihydrosphingomyelin (d18:0/16:0)	HMDB, ChEBI
SM(18:0/16:0)	HMDB, ChEBI
SM(d18:0/16:0)	HMDB, ChEBI
Sphingomyelin (d18:0/16:0)	HMDB, ChEBI
{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinate	HMDB, Generator
{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid	HMDB, ChEBI
N-Palmitoyldihydrosphingomyelin	HMDB
Palmitoyldihydrosphingomyelin	HMDB
Sphingomyelin	MetBuilder
N-(Hexadecanoyl)-1-phosphocholine-sphinganine	MetBuilder
Sphingomyelin(d18:0/16:0)	MetBuilder
N-(Hexadecanoyl)-1-phosphocholine-dihydrosphingosine	MetBuilder
N-(Hexadecanoyl)-1-phosphocholine-D-erythro-sphinganine	MetBuilder
16:0 Dihydrosphingomyelin	HMDB
C16-Dihydrosphingomyelin	HMDB
Dihydrosphingomyelin C16:0	HMDB
SM d18:0/16:0	HMDB
Sphingomyelin (d18:0,C16:0)	HMDB

Molecular Formula

C₃₉H₈₁N₂O₆P

Average Mass

705.059

Monoisotopic Mass

704.583225334

IUPAC Name

(2-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1

InChI Key

QHZIGNLCLJPLCU-QPPIDDCLSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000011900-6c6aa0ff66bc5ced3af1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004o-0000092900-96ddb9cdac65311a65d0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000091100-d3b4a5a4046b5afee923	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000900-a3ce39a6487258e9ffc4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1000003900-d0f9a700cb6f7032362c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-eec36f7c0be2d2020694	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000011900-7ddf50e11580bbacf697	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03i0-0000092900-33e5b0b4b596e16a8b15	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000091100-d02eb5570623fb33b748	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-0600000900-8a769b4747ef3d7c9075	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0600000900-8a769b4747ef3d7c9075	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900001100-e4552c55ae515491da85	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192100	Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1	Unknown	Q8N5D6	Homo sapiens
MMDBp0192203	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase	Enzyme	Q9Y2B2	Homo sapiens
MMDBp0192391	Phosphatidylcholine:ceramide cholinephosphotransferase 2	Enzyme	Q8NHU3	Homo sapiens
MMDBp0192395	Phosphatidylcholine:ceramide cholinephosphotransferase 1	Enzyme	Q86VZ5	Homo sapiens
MMDBp0192396	Sphingomyelin phosphodiesterase	Enzyme	P17405	Homo sapiens
MMDBp0192553	Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 1	Unknown	Q9P2W7	Homo sapiens
MMDBp0192558	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q	Enzyme	Q9BRB3	Homo sapiens
MMDBp0192559	Phosphatidylinositol N-acetylglucosaminyltransferase subunit A	Enzyme	P37287	Homo sapiens
MMDBp0192560	Phosphatidylinositol N-acetylglucosaminyltransferase subunit H	Enzyme	Q14442	Homo sapiens
MMDBp0192561	Phosphatidylinositol N-acetylglucosaminyltransferase subunit P	Enzyme	P57054	Homo sapiens
MMDBp0192562	Phosphatidylinositol N-acetylglucosaminyltransferase subunit C	Enzyme	Q92535	Homo sapiens
MMDBp0192695	Ectonucleotide pyrophosphatase/phosphodiesterase family member 7	Unknown	Q6UWV6	Homo sapiens
MMDBp0192696	Sphingomyelin phosphodiesterase 2	Unknown	O60906	Homo sapiens
MMDBp0193194	Proactivator polypeptide	Enzyme	P07602	Homo sapiens
MMDBp0193223	Ganglioside GM2 activator	Enzyme	P17900	Homo sapiens
MMDBp0193531	T-cell surface glycoprotein CD1e, membrane-associated	Enzyme	P15812	Homo sapiens
MMDBp0193636	Epididymal secretory protein E1	Enzyme	P61916	Homo sapiens
MMDBp0193673	Antigen-presenting glycoprotein CD1d	Enzyme	P15813	Homo sapiens
MMDBp0193742	GPI mannosyltransferase 1	Enzyme	Q9H3S5	Homo sapiens
MMDBp0193755	Phosphatidylinositol-glycan biosynthesis class W protein	Enzyme	Q7Z7B1	Homo sapiens
MMDBp0193805	Phosphatidylinositol-glycan biosynthesis class X protein	Enzyme	Q8TBF5	Homo sapiens
MMDBp0193806	GPI mannosyltransferase 4	Enzyme	Q86VD9	Homo sapiens
MMDBp0193977	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3	Unknown	Q8N3E9	Homo sapiens
MMDBp0194033	Lactosylceramide 1,3-N-acetyl-beta-D-glucosaminyltransferase	Enzyme	Q9BYG0	Homo sapiens
MMDBp0194037	Sphingomyelin phosphodiesterase 3	Unknown	Q9NY59	Homo sapiens
MMDBp0194044	Beta-1,3-galactosyltransferase 5	Enzyme	Q9Y2C3	Homo sapiens
MMDBp0194119	GPI mannosyltransferase 3	Enzyme	Q92521	Homo sapiens
MMDBp0194120	Phosphatidylinositol-glycan biosynthesis class F protein	Enzyme	Q07326	Homo sapiens
MMDBp0194121	GPI ethanolamine phosphate transferase 2	Enzyme	Q5H8A4	Homo sapiens
MMDBp0194122	GPI ethanolamine phosphate transferase 1	Enzyme	O95427	Homo sapiens
MMDBp0194123	GPI ethanolamine phosphate transferase 3	Enzyme	Q8TEQ8	Homo sapiens
MMDBp0194124	GPI transamidase component PIG-S	Enzyme	Q96S52	Homo sapiens
MMDBp0194125	GPI transamidase component PIG-T	Enzyme	Q969N2	Homo sapiens
MMDBp0194126	Phosphatidylinositol glycan anchor biosynthesis class U protein	Enzyme	Q9H490	Homo sapiens
MMDBp0194127	GPI mannosyltransferase 2	Enzyme	Q9NUD9	Homo sapiens
MMDBp0194128	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Y	Enzyme	Q3MUY2	Homo sapiens
MMDBp0194133	Pleckstrin homology domain-containing family A member 8	Unknown	Q96JA3	Homo sapiens
MMDBp0195538	Sphingomyelin phosphodiesterase 4	Unknown	Q9NXE4	Homo sapiens
MMDBp0195885	Non-lysosomal glucosylceramidase	Enzyme	Q9HCG7	Homo sapiens
MMDBp0196499	Sphingomyelin synthase-related protein 1	Unknown	Q96LT4	Homo sapiens
MMDBp0196528	GPI-anchor transamidase	Enzyme	Q92643	Homo sapiens
MMDBp0196556	Glycosylphosphatidylinositol anchor attachment 1 protein	Unknown	O43292	Homo sapiens
MMDBp0196557	Protein PLEKHA9	Unknown	O95397	Homo sapiens
MMDBp0196558	Glycolipid transfer protein domain-containing protein 2	Unknown	A6NH11	Homo sapiens
MMDBp0196559	Putative uncharacterized protein PLEKHA8	Unknown	B5MDU3	Homo sapiens
MMDBp0196560	T-cell surface glycoprotein CD1a	Unknown	P06126	Homo sapiens
MMDBp0196561	Glycolipid transfer protein domain-containing protein 1	Unknown	Q5TA50	Homo sapiens
MMDBp0196562	T-cell surface glycoprotein CD1c	Unknown	P29017	Homo sapiens
MMDBp0196563	Lipopolysaccharide-binding protein	Unknown	P18428	Homo sapiens
MMDBp0196564	Putative uncharacterized protein DKFZp434L0435	Unknown	Q9UFH6	Homo sapiens
MMDBp0196565	T-cell surface glycoprotein CD1b	Unknown	P29016	Homo sapiens
MMDBp0196566	Glycolipid transfer protein	Unknown	Q9NZD2	Homo sapiens

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for SM(d18:0/16:0) (MMDBc0000629)

MOL for #<Metabolite:0x00007fb8084e1020>

3D MOL for #<Metabolite:0x00007fb8084e1020>

3D SDF for #<Metabolite:0x00007fb8084e1020>

3D-SDF for #<Metabolite:0x00007fb8084e1020>

PDB for #<Metabolite:0x00007fb8084e1020>

3D PDB for #<Metabolite:0x00007fb8084e1020>

SMILES for #<Metabolite:0x00007fb8084e1020>

INCHI for #<Metabolite:0x00007fb8084e1020>

Structure for #<Metabolite:0x00007fb8084e1020>

3D Structure for #<Metabolite:0x00007fb8084e1020>