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Showing metabocard for SM(d18:0/22:0) (HMDB0012091)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-03-24 16:22:13 UTC
Update Date2022-03-07 02:51:20 UTC
HMDB IDHMDB0012091
Secondary Accession Numbers
  • HMDB12091
Metabolite Identification
Common NameSM(d18:0/22:0)
DescriptionSphingomyelin (d18:0/22:0) or SM(d18:0/22:0) 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(d18:0/22:0) consists of a sphinganine backbone and a behenic acid chain. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SM has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition, it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2, an enzyme that breaks down sphingomyelin into ceramide, has been found to localize exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme sphingomyelinase, which causes the accumulation of sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.
Structure
Data?1591816800
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012091 (SM(d18:0/22:0))

SM(d18:0/22:0)
  Mrv1652306102020502D          

 55 54  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
   -0.2446    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
    1.1845    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    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
   -5.2392    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2381    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9522    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6664    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -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
   -5.6518   -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
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   -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
  -12.0790   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2213   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9355   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3637   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0778   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7919   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5060   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
Download

3D MOL for HMDB0012091 (SM(d18:0/22:0))

HMDB0012091
     RDKit          3D
SM(d18:0/22:0)
147146  0  0  0  0  0  0  0  0999 V2000
  -10.3162    1.7903    5.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9859    2.4966    4.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3007    3.8085    4.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7414    4.6506    2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4835    4.4393    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6981    3.1363    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5873    2.1588    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8425    0.7998    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7020   -0.1093    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838    0.3087    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -0.7286    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -0.5560    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    0.7418    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.7202   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    0.4638   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    1.4272   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    0.9498   -3.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    0.8945   -4.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    2.2180   -4.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    2.1679   -4.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.4414   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    1.2480   -2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    1.3297   -4.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    0.9738   -1.7309 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.7238   -1.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0304    2.0221   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.9389   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    3.3518   -0.0353 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.9305    2.9912    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    4.3702    0.5818 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.9145    4.0875   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.3286   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    5.9328   -2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    5.2132   -3.9026 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.0125    6.0925   -4.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    4.0031   -3.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    4.9500   -4.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -0.3338   -0.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6502    0.1933    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729   -0.8696    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -1.9127    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.1000    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -3.8781   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609   -5.0296   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -6.3259   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -6.5488    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -6.2867    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -6.4129    3.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -5.4274    3.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -5.5294    5.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -4.5565    5.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -4.7987    4.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -3.8225    4.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -2.4018    4.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3054    2.1938    5.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8839    2.0387    6.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3198    0.6909    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0542    2.7488    4.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0545    1.8316    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3897    4.3548    5.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1987    3.5922    3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8844    4.8429    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3848    5.7427    3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3865    4.7796    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0214    5.2536    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8023    3.2861   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6712    2.6854    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2417    2.0994    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6859    2.5599    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7982    0.3688    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9725    0.9150   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957   -0.2726    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9724   -1.1301    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123    0.3611   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155    1.3242    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426   -0.8619    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7684   -1.7140    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -0.7988   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -1.3667    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651    1.6232   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.8998    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.6208    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -0.1302    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    0.4207   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.5654   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.3081   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    2.4541   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    0.0138   -4.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    1.7444   -4.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.5990   -5.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.0615   -3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    2.7459   -3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    2.9315   -4.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    3.2483   -4.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    1.7174   -5.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    2.0318   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.4689   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.9423   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4489    2.3582   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54147  1  0
M  CHG  2  30  -1  34   1
M  END
Download

3D SDF for HMDB0012091 (SM(d18:0/22:0))

SM(d18:0/22:0)
  Mrv1652306102020502D          

 55 54  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
   -0.2446    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
    1.1845    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    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
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  -13.8087    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
HMDB0012091

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m0/s1

> <INCHI_KEY>
FONAXCRWZQFJHY-JCGOJSMZSA-N

> <FORMULA>
C45H93N2O6P

> <MOLECULAR_WEIGHT>
789.2035

> <EXACT_MASS>
788.67712523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
102.65701632666259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
9.849483927528254

> <ALOGPS_LOGS>
-7.50

> <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>
-1.0445317461914545

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
240.58530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012091 (SM(d18:0/22:0))

HMDB0012091
     RDKit          3D
SM(d18:0/22:0)
147146  0  0  0  0  0  0  0  0999 V2000
  -10.3162    1.7903    5.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9859    2.4966    4.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3007    3.8085    4.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7414    4.6506    2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4835    4.4393    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6981    3.1363    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5873    2.1588    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8425    0.7998    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7020   -0.1093    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838    0.3087    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -0.7286    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -0.5560    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    0.7418    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  30  -1  34   1
M  END
Download

PDB for HMDB0012091 (SM(d18:0/22:0))

HEADER    PROTEIN                                 10-JUN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d18:0/22:0)                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUN-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      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.226   2.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.879   1.441   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       4.109   0.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.113   3.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
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
HETATM   50  C   UNK     0     -27.880  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -29.213  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -30.546  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -31.879  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -33.212  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -34.545  -0.662   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   16                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   33                                                       
CONECT    5    6    2                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10    6                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0012091 (SM(d18:0/22:0))

COMPND    HMDB0012091
HETATM    1  C1  UNL     1     -10.316   1.790   5.427  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.986   2.497   4.240  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.301   3.809   4.037  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.741   4.651   2.931  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.484   4.439   1.515  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.698   3.136   0.847  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.587   2.159   1.115  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.842   0.800   0.525  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.702  -0.109   0.803  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.384   0.309   0.189  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.376  -0.729   0.614  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.004  -0.556   0.077  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.335   0.742   0.368  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.935   0.720  -0.186  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.794   0.464  -1.633  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.447   1.427  -2.566  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.185   0.950  -3.997  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.683   0.894  -4.247  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.021   2.218  -4.154  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.508   2.168  -4.288  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.002   1.441  -3.089  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.470   1.248  -2.998  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.174   1.330  -4.003  1.00  0.00           O  
HETATM   24  N1  UNL     1       3.001   0.974  -1.731  1.00  0.00           N  
HETATM   25  C23 UNL     1       4.420   0.724  -1.415  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.030   2.022  -0.908  1.00  0.00           C  
HETATM   27  O2  UNL     1       6.356   1.939  -0.594  1.00  0.00           O  
HETATM   28  P1  UNL     1       7.028   3.352  -0.035  1.00  0.00           P  
HETATM   29  O3  UNL     1       7.930   2.991   1.140  1.00  0.00           O  
HETATM   30  O4  UNL     1       5.828   4.370   0.582  1.00  0.00           O1-
HETATM   31  O5  UNL     1       7.915   4.088  -1.261  1.00  0.00           O  
HETATM   32  C25 UNL     1       7.394   5.329  -1.607  1.00  0.00           C  
HETATM   33  C26 UNL     1       8.220   5.933  -2.681  1.00  0.00           C  
HETATM   34  N2  UNL     1       8.322   5.213  -3.903  1.00  0.00           N1+
HETATM   35  C27 UNL     1       9.013   6.092  -4.860  1.00  0.00           C  
HETATM   36  C28 UNL     1       9.100   4.003  -3.837  1.00  0.00           C  
HETATM   37  C29 UNL     1       7.023   4.950  -4.511  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.363  -0.334  -0.349  1.00  0.00           C  
HETATM   39  O6  UNL     1       3.650   0.193   0.730  1.00  0.00           O  
HETATM   40  C31 UNL     1       5.673  -0.870   0.081  1.00  0.00           C  
HETATM   41  C32 UNL     1       5.520  -1.913   1.174  1.00  0.00           C  
HETATM   42  C33 UNL     1       4.677  -3.100   0.760  1.00  0.00           C  
HETATM   43  C34 UNL     1       5.265  -3.878  -0.347  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.561  -5.030  -0.892  1.00  0.00           C  
HETATM   45  C36 UNL     1       4.331  -6.326  -0.291  1.00  0.00           C  
HETATM   46  C37 UNL     1       3.736  -6.549   1.039  1.00  0.00           C  
HETATM   47  C38 UNL     1       4.677  -6.287   2.173  1.00  0.00           C  
HETATM   48  C39 UNL     1       4.025  -6.413   3.535  1.00  0.00           C  
HETATM   49  C40 UNL     1       2.874  -5.427   3.693  1.00  0.00           C  
HETATM   50  C41 UNL     1       2.238  -5.529   5.055  1.00  0.00           C  
HETATM   51  C42 UNL     1       1.120  -4.557   5.220  1.00  0.00           C  
HETATM   52  C43 UNL     1       0.044  -4.799   4.220  1.00  0.00           C  
HETATM   53  C44 UNL     1      -1.117  -3.822   4.390  1.00  0.00           C  
HETATM   54  C45 UNL     1      -0.660  -2.402   4.229  1.00  0.00           C  
HETATM   55  H1  UNL     1      -9.305   2.194   5.583  1.00  0.00           H  
HETATM   56  H2  UNL     1     -10.884   2.039   6.358  1.00  0.00           H  
HETATM   57  H3  UNL     1     -10.320   0.691   5.308  1.00  0.00           H  
HETATM   58  H4  UNL     1     -12.054   2.749   4.594  1.00  0.00           H  
HETATM   59  H5  UNL     1     -11.054   1.832   3.421  1.00  0.00           H  
HETATM   60  H6  UNL     1     -10.390   4.355   5.021  1.00  0.00           H  
HETATM   61  H7  UNL     1      -9.199   3.592   3.971  1.00  0.00           H  
HETATM   62  H8  UNL     1     -11.884   4.843   3.009  1.00  0.00           H  
HETATM   63  H9  UNL     1     -10.385   5.743   3.137  1.00  0.00           H  
HETATM   64  H10 UNL     1      -9.386   4.780   1.318  1.00  0.00           H  
HETATM   65  H11 UNL     1     -11.021   5.254   0.888  1.00  0.00           H  
HETATM   66  H12 UNL     1     -10.802   3.286  -0.267  1.00  0.00           H  
HETATM   67  H13 UNL     1     -11.671   2.685   1.164  1.00  0.00           H  
HETATM   68  H14 UNL     1      -9.242   2.099   2.134  1.00  0.00           H  
HETATM   69  H15 UNL     1      -8.686   2.560   0.485  1.00  0.00           H  
HETATM   70  H16 UNL     1     -10.798   0.369   0.924  1.00  0.00           H  
HETATM   71  H17 UNL     1      -9.973   0.915  -0.588  1.00  0.00           H  
HETATM   72  H18 UNL     1      -8.596  -0.273   1.904  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.972  -1.130   0.410  1.00  0.00           H  
HETATM   74  H20 UNL     1      -7.512   0.361  -0.908  1.00  0.00           H  
HETATM   75  H21 UNL     1      -7.116   1.324   0.544  1.00  0.00           H  
HETATM   76  H22 UNL     1      -6.343  -0.862   1.706  1.00  0.00           H  
HETATM   77  H23 UNL     1      -6.768  -1.714   0.221  1.00  0.00           H  
HETATM   78  H24 UNL     1      -4.930  -0.799  -1.017  1.00  0.00           H  
HETATM   79  H25 UNL     1      -4.378  -1.367   0.557  1.00  0.00           H  
HETATM   80  H26 UNL     1      -4.865   1.623  -0.045  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.254   0.900   1.466  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.350   1.621   0.142  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.401  -0.130   0.343  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.677   0.421  -1.835  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.135  -0.565  -1.903  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.563   1.308  -2.439  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.096   2.454  -2.493  1.00  0.00           H  
HETATM   88  H34 UNL     1      -3.682   0.014  -4.235  1.00  0.00           H  
HETATM   89  H35 UNL     1      -3.575   1.744  -4.663  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.613   0.599  -5.352  1.00  0.00           H  
HETATM   91  H37 UNL     1      -1.229   0.062  -3.722  1.00  0.00           H  
HETATM   92  H38 UNL     1      -1.204   2.746  -3.178  1.00  0.00           H  
HETATM   93  H39 UNL     1      -1.361   2.932  -4.945  1.00  0.00           H  
HETATM   94  H40 UNL     1       0.812   3.248  -4.253  1.00  0.00           H  
HETATM   95  H41 UNL     1       0.791   1.717  -5.256  1.00  0.00           H  
HETATM   96  H42 UNL     1       0.629   2.032  -2.191  1.00  0.00           H  
HETATM   97  H43 UNL     1       0.469   0.469  -2.982  1.00  0.00           H  
HETATM   98  H44 UNL     1       2.333   0.942  -0.900  1.00  0.00           H  
HETATM   99  H45 UNL     1       4.925   0.368  -2.309  1.00  0.00           H  
HETATM  100  H46 UNL     1       4.449   2.358  -0.041  1.00  0.00           H  
HETATM  101  H47 UNL     1       4.913   2.782  -1.725  1.00  0.00           H  
HETATM  102  H48 UNL     1       7.499   5.972  -0.680  1.00  0.00           H  
HETATM  103  H49 UNL     1       6.317   5.303  -1.811  1.00  0.00           H  
HETATM  104  H50 UNL     1       7.778   6.943  -2.943  1.00  0.00           H  
HETATM  105  H51 UNL     1       9.257   6.156  -2.336  1.00  0.00           H  
HETATM  106  H52 UNL     1       9.163   5.558  -5.823  1.00  0.00           H  
HETATM  107  H53 UNL     1      10.021   6.281  -4.451  1.00  0.00           H  
HETATM  108  H54 UNL     1       8.469   7.042  -4.985  1.00  0.00           H  
HETATM  109  H55 UNL     1       9.436   3.775  -4.865  1.00  0.00           H  
HETATM  110  H56 UNL     1       8.545   3.134  -3.463  1.00  0.00           H  
HETATM  111  H57 UNL     1      10.042   4.197  -3.253  1.00  0.00           H  
HETATM  112  H58 UNL     1       6.336   5.811  -4.386  1.00  0.00           H  
HETATM  113  H59 UNL     1       6.563   4.015  -4.150  1.00  0.00           H  
HETATM  114  H60 UNL     1       7.143   4.812  -5.624  1.00  0.00           H  
HETATM  115  H61 UNL     1       3.758  -1.174  -0.830  1.00  0.00           H  
HETATM  116  H62 UNL     1       3.752  -0.273   1.571  1.00  0.00           H  
HETATM  117  H63 UNL     1       6.272  -0.054   0.572  1.00  0.00           H  
HETATM  118  H64 UNL     1       6.261  -1.244  -0.768  1.00  0.00           H  
HETATM  119  H65 UNL     1       6.560  -2.334   1.329  1.00  0.00           H  
HETATM  120  H66 UNL     1       5.243  -1.473   2.137  1.00  0.00           H  
HETATM  121  H67 UNL     1       4.443  -3.644   1.651  1.00  0.00           H  
HETATM  122  H68 UNL     1       3.670  -2.731   0.376  1.00  0.00           H  
HETATM  123  H69 UNL     1       6.318  -4.253  -0.047  1.00  0.00           H  
HETATM  124  H70 UNL     1       5.554  -3.129  -1.152  1.00  0.00           H  
HETATM  125  H71 UNL     1       5.120  -5.252  -1.910  1.00  0.00           H  
HETATM  126  H72 UNL     1       3.531  -4.640  -1.350  1.00  0.00           H  
HETATM  127  H73 UNL     1       3.710  -7.000  -1.010  1.00  0.00           H  
HETATM  128  H74 UNL     1       5.332  -6.927  -0.356  1.00  0.00           H  
HETATM  129  H75 UNL     1       2.816  -5.904   1.139  1.00  0.00           H  
HETATM  130  H76 UNL     1       3.317  -7.590   1.154  1.00  0.00           H  
HETATM  131  H77 UNL     1       5.354  -7.250   2.153  1.00  0.00           H  
HETATM  132  H78 UNL     1       5.398  -5.508   2.071  1.00  0.00           H  
HETATM  133  H79 UNL     1       4.804  -6.225   4.294  1.00  0.00           H  
HETATM  134  H80 UNL     1       3.605  -7.427   3.599  1.00  0.00           H  
HETATM  135  H81 UNL     1       2.073  -5.696   2.959  1.00  0.00           H  
HETATM  136  H82 UNL     1       3.242  -4.396   3.559  1.00  0.00           H  
HETATM  137  H83 UNL     1       3.018  -5.418   5.864  1.00  0.00           H  
HETATM  138  H84 UNL     1       1.896  -6.594   5.167  1.00  0.00           H  
HETATM  139  H85 UNL     1       1.557  -3.528   5.047  1.00  0.00           H  
HETATM  140  H86 UNL     1       0.728  -4.547   6.263  1.00  0.00           H  
HETATM  141  H87 UNL     1      -0.296  -5.847   4.282  1.00  0.00           H  
HETATM  142  H88 UNL     1       0.457  -4.643   3.194  1.00  0.00           H  
HETATM  143  H89 UNL     1      -1.575  -3.979   5.379  1.00  0.00           H  
HETATM  144  H90 UNL     1      -1.906  -4.037   3.643  1.00  0.00           H  
HETATM  145  H91 UNL     1      -1.548  -1.763   4.077  1.00  0.00           H  
HETATM  146  H92 UNL     1      -0.186  -2.039   5.175  1.00  0.00           H  
HETATM  147  H93 UNL     1       0.007  -2.334   3.348  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   94   95
CONECT   21   22   96   97
CONECT   22   23   23   24
CONECT   24   25   98
CONECT   25   26   38   99
CONECT   26   27  100  101
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   31   32
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35   36   37
CONECT   35  106  107  108
CONECT   36  109  110  111
CONECT   37  112  113  114
CONECT   38   39   40  115
CONECT   39  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51  137  138
CONECT   51   52  139  140
CONECT   52   53  141  142
CONECT   53   54  143  144
CONECT   54  145  146  147
END
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SMILES for HMDB0012091 (SM(d18:0/22:0))

[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC
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INCHI for HMDB0012091 (SM(d18:0/22:0))

InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SphingomyelinMetBuilder
N-(Docosanoyl)-1-phosphocholine-sphinganineMetBuilder
Sphingomyelin(D18:0/22:0)MetBuilder
N-(Docosanoyl)-1-phosphocholine-dihydrosphingosineMetBuilder
N-(Docosanoyl)-1-phosphocholine-D-erythro-sphinganineMetBuilder
N-(Docosanoyl)-sphinganine-1-phosphocholineHMDB
Sphingomyelin (d18:0/22:0)HMDB
22:0 DihydrosphingomyelinHMDB
Behenoyl dihydrosphingomyelinHMDB
C22-DihydrosphingomyelinHMDB
Dihydrosphingomyelin C22:0HMDB
SM d18:0/22:0HMDB
SM(d18:0/22:0)HMDB
Sphingomyelin (d18:0,C22:0)HMDB
Chemical FormulaC45H93N2O6P
Average Molecular Weight789.2035
Monoisotopic Molecular Weight788.67712523
IUPAC Name(2-{[(2S,3R)-2-docosanamido-3-hydroxyoctadecyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S,3R)-2-docosanamido-3-hydroxyoctadecyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry Number221097-58-1
SMILES
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m0/s1
InChI KeyFONAXCRWZQFJHY-JCGOJSMZSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
Alternative Parents
Substituents
  • Sphingoid-1-phosphate or derivatives
  • Phosphocholine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty amide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic zwitterion
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.6e-05 g/LALOGPS
logP6ALOGPS
logP9.85ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.92 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity240.59 m³·mol⁻¹ChemAxon
Polarizability102.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+295.36530932474
DeepCCS[M-H]-293.04130932474
DeepCCS[M-2H]-326.28330932474
DeepCCS[M+Na]+301.27930932474
AllCCS[M+H]+300.332859911
AllCCS[M+H-H2O]+300.132859911
AllCCS[M+NH4]+300.432859911
AllCCS[M+Na]+300.532859911
AllCCS[M-H]-296.732859911
AllCCS[M+Na-2H]-299.632859911
AllCCS[M+HCOO]-302.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.04 minutes32390414
Predicted by Siyang on May 30, 202237.0389 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.07 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid102.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5462.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid475.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid424.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1100.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1809.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1496.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)614.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4037.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1109.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3564.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1187.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid802.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate377.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA311.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SM(d18:0/22:0)[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC4886.2Standard polar33892256
SM(d18:0/22:0)[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC4368.3Standard non polar33892256
SM(d18:0/22:0)[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC5565.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/22:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/22:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 10V, Positive-QTOFsplash10-000i-9022167600-ded5a208c51d8c532b732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 20V, Positive-QTOFsplash10-053i-3092187100-2a251cf5545e71b862e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 40V, Positive-QTOFsplash10-001r-8093004100-14af0fcaf5c41e4b0fa82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 10V, Negative-QTOFsplash10-000i-0000000900-ac357318edd1c4fecfd52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 20V, Negative-QTOFsplash10-003i-2025137900-665960e8e127112491402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 40V, Negative-QTOFsplash10-004u-9137020000-7b3d699ccb80219b89572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 10V, Positive-QTOFsplash10-03di-0000001190-5cef6e6c3f194ffca76f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 20V, Positive-QTOFsplash10-03i0-0000009290-6d29a8bf2fe74ca9346c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 40V, Positive-QTOFsplash10-004i-0000019110-57612b445dfd14977f602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 10V, Negative-QTOFsplash10-000i-0000000900-a5e179327826106457fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 20V, Negative-QTOFsplash10-000i-0000001900-b98398761e8c58d1570e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 40V, Negative-QTOFsplash10-004i-9100000000-ae8f79484672835d02ef2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 10V, Positive-QTOFsplash10-0002-0000001900-66bca82e2e07e020615d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 20V, Positive-QTOFsplash10-03dk-0000007900-6045bcb6bb33c88597b32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 40V, Positive-QTOFsplash10-03di-0000019200-f05e8625c7cf9d4fb11a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 10V, Positive-QTOFsplash10-0019-0600000900-96b407a37a6694149c772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 20V, Positive-QTOFsplash10-0019-0600000900-96b407a37a6694149c772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:0) 40V, Positive-QTOFsplash10-001i-0900000300-74efabc2b621a44d2ede2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified3.32 +/- 0.1 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028758
KNApSAcK IDNot Available
Chemspider ID24846880
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44260132
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. Hannun YA: The sphingomyelin cycle and the second messenger function of ceramide. J Biol Chem. 1994 Feb 4;269(5):3125-8. [PubMed:8106344 ]
  8. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 50 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
2. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
3. Sphingomyelin phosphodiesterase
General function:
Involved in hydrolase activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:
SMPD1
Uniprot ID:
P17405
Molecular weight:
69935.53
Enzyme Details
4. Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 1
General function:
Involved in galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase activity
Specific function:
Involved in the biosynthesis of L2/HNK-1 carbohydrate epitope on glycoproteins. Can also play a role in glycosaminoglycan biosynthesis. Substrates include asialo-orosomucoid (ASOR), asialo-fetuin, and asialo-neural cell adhesion molecule. Requires sphingomyelin for activity: stearoyl-sphingomyelin was the most effective, followed by palmitoyl-sphingomyelin and lignoceroyl-sphingomyelin. Activity was demonstrated only for sphingomyelin with a saturated fatty acid and not for that with an unsaturated fatty acid, regardless of the length of the acyl group (By similarity).
Gene Name:
B3GAT1
Uniprot ID:
Q9P2W7
Molecular weight:
38255.675
Enzyme Details
5. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065
Enzyme Details
7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGH
Uniprot ID:
Q14442
Molecular weight:
21080.415
Enzyme Details
8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGP
Uniprot ID:
P57054
Molecular weight:
18089.055
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGC
Uniprot ID:
Q92535
Molecular weight:
33582.18
Enzyme Details
10. Ectonucleotide pyrophosphatase/phosphodiesterase family member 7
General function:
Involved in catalytic activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activity toward palmitoyl lyso-phosphocholine. Does not appear to have nucleotide pyrophosphatase activity.
Gene Name:
ENPP7
Uniprot ID:
Q6UWV6
Molecular weight:
51493.415

Only showing the first 10 proteins. There are 50 proteins in total.

Show all enzymes and transporters