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Showing metabocard for SM(d18:0/22:3(10Z,13Z,16Z)) (HMDB0013468)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2010-03-24 16:57:26 UTC
Update Date2022-03-07 02:51:30 UTC
HMDB IDHMDB0013468
Secondary Accession Numbers
  • HMDB13468
Metabolite Identification
Common NameSM(d18:0/22:3(10Z,13Z,16Z))
DescriptionSphingomyelin (d18:0/22:3(10Z,13Z,16Z)) or SM (d18:0/22:3(10Z,13Z,16Z)) 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. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH 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 localise 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?1582753120
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))


  Mrv0541 02251208262D          

 54 53  0  0  1  0            999 V2000
    6.2447   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0979   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2616   -3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3909   -3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1066   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5354   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2467   -3.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9685   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2508   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3932   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6756   -3.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9643   -3.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6689   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6797   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9708   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4150   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2287   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5395   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1042   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8219   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0951   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2386   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3820   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0965   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5255   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2399   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -5.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 26  1  1  0  0  0
 27 31  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 24  1  0  0  0  0
 53 54  2  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
Download

3D MOL for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))

HMDB0013468
     RDKit          3D
SM(d18:0/22:3(10Z,13Z,16Z))
139138  0  0  0  0  0  0  0  0999 V2000
    1.9370    0.6708    4.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    1.8143    5.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    1.7402    6.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.4830    7.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.3296    7.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -0.8912    7.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.8559    7.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -1.8766    5.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -1.9791    5.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -1.0941    4.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    0.1296    4.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.0177    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.9169    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.0818    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245    3.4375    2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    3.9612    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    3.1646   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    3.7751   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    3.0465   -2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    2.9309   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    2.3727   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    2.2221   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    2.4222   -3.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.8644   -0.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.6685   -1.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447    2.9072   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    3.9869   -1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    5.4109   -1.0617 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2902    5.2614    0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    6.6201   -0.8660 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.6791    5.9282   -2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    5.1070   -2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    5.4894   -3.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9188    5.3771   -4.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9225    4.2992   -5.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.4542   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3046    0.2391   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.7377   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.9966   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -2.2443   -2.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -3.1484   -3.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -4.4099   -3.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -5.4927   -2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -5.2857   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -6.4774   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -7.6571   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -7.5848   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -6.7362   -2.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -6.8870   -3.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -6.5112   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0932   -4.0741   -2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.0048    4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.1550    5.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7248    2.7812    4.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.8563    5.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    1.7597    6.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    2.6224    7.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.5029    8.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.4048    6.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    1.1952    7.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    0.4977    6.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.9534    8.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.7244    7.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -2.9000    5.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7514   -2.8331    5.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2044    0.2021    4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0404    2.0055    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8597    4.0327    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    5.0115    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    2.2454   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    2.8773    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    4.8280   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    3.9198   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    3.5753   -3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    2.0163   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    2.2454   -3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    3.9169   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    1.4608   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    3.2100   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    1.7111    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    1.5700   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    2.6443   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    3.1054    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    4.0415   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822    5.2247   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    6.5265   -3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024    4.8248   -3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4067    6.3481   -4.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53135  1  0
 53136  1  0
 54137  1  0
 54138  1  0
 54139  1  0
M  CHG  2  30  -1  34   1
M  END
Download

3D SDF for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))


  Mrv0541 02251208262D          

 54 53  0  0  1  0            999 V2000
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   23.0979   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9623   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2487   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6689   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6797   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9708   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4150   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2287   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5395   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1042   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8219   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  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 24  1  0  0  0  0
 53 54  2  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
HMDB0013468

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H85N2O6P/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/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1

> <INCHI_KEY>
YTQGMICAWXIKQI-OIMFMVRSSA-N

> <FORMULA>
C45H85N2O6P

> <MOLECULAR_WEIGHT>
781.14

> <EXACT_MASS>
780.614524974

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.71730678569817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienamido]-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
9.647048856195127

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.515610312090711

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709150288594074

> <JCHEM_PKA_STRONGEST_BASIC>
0.0117961539440683

> <JCHEM_POLAR_SURFACE_AREA>
107.91999999999999

> <JCHEM_REFRACTIVITY>
244.89770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienamido]-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))

HMDB0013468
     RDKit          3D
SM(d18:0/22:3(10Z,13Z,16Z))
139138  0  0  0  0  0  0  0  0999 V2000
    1.9370    0.6708    4.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    1.8143    5.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    1.7402    6.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.4830    7.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.3296    7.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -0.8912    7.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.8559    7.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -1.8766    5.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -1.9791    5.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -1.0941    4.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    0.1296    4.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.0177    2.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.9169    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.0818    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245    3.4375    2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    3.9612    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2116    3.7751   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    3.0465   -2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    2.9309   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    2.3727   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    2.2221   -1.9246 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
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PDB for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
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HETATM   43  C   UNK     0      18.311  -7.954   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.645  -7.954   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.979  -8.724   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.312  -7.954   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.646  -8.724   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.980  -7.954   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.313  -8.724   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.647  -7.954   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.981  -8.724   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.314  -7.954   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.648  -8.724   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.648 -10.264   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23                                                       
CONECT   19   20   25                                                       
CONECT   20   19   29                                                       
CONECT   21   22   30                                                       
CONECT   22   21   23   24                                                  
CONECT   23   18   22   26                                                  
CONECT   24   22   53                                                       
CONECT   25    2    3    4   19                                             
CONECT   26   23                                                            
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   20   31                                                       
CONECT   30   21   31                                                       
CONECT   31   27   28   29   30                                             
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   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   24   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))

COMPND    HMDB0013468
HETATM    1  C1  UNL     1       1.937   0.671   4.439  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.316   1.814   5.185  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.630   1.740   6.655  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.129   0.483   7.306  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.383   0.330   7.185  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.841  -0.891   7.861  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.449  -1.856   7.231  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.761  -1.877   5.790  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.203  -1.979   5.562  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.879  -1.094   4.887  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.315   0.130   4.253  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.574   0.018   2.815  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.305   0.917   2.147  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.913   2.082   2.764  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.524   3.437   2.361  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.755   3.961   1.006  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.073   3.165  -0.068  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.212   3.775  -1.448  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.561   3.046  -2.549  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.106   2.931  -2.654  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.332   2.373  -1.521  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.112   2.222  -1.925  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.420   2.422  -3.107  1.00  0.00           O  
HETATM   24  N1  UNL     1       1.045   1.864  -0.951  1.00  0.00           N  
HETATM   25  C23 UNL     1       2.460   1.668  -1.174  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.245   2.907  -0.735  1.00  0.00           C  
HETATM   27  O2  UNL     1       2.813   3.987  -1.473  1.00  0.00           O  
HETATM   28  P1  UNL     1       3.608   5.411  -1.062  1.00  0.00           P  
HETATM   29  O3  UNL     1       4.290   5.261   0.281  1.00  0.00           O  
HETATM   30  O4  UNL     1       2.417   6.620  -0.866  1.00  0.00           O1-
HETATM   31  O5  UNL     1       4.679   5.928  -2.254  1.00  0.00           O  
HETATM   32  C25 UNL     1       5.779   5.107  -2.259  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.812   5.489  -3.288  1.00  0.00           C  
HETATM   34  N2  UNL     1       6.345   5.469  -4.639  1.00  0.00           N1+
HETATM   35  C27 UNL     1       4.919   5.377  -4.781  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.842   6.630  -5.391  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.922   4.299  -5.300  1.00  0.00           C  
HETATM   38  C30 UNL     1       2.955   0.454  -0.449  1.00  0.00           C  
HETATM   39  O6  UNL     1       4.305   0.239  -0.684  1.00  0.00           O  
HETATM   40  C31 UNL     1       2.185  -0.738  -0.861  1.00  0.00           C  
HETATM   41  C32 UNL     1       1.869  -0.997  -2.109  1.00  0.00           C  
HETATM   42  C33 UNL     1       1.081  -2.244  -2.401  1.00  0.00           C  
HETATM   43  C34 UNL     1       1.828  -3.148  -3.308  1.00  0.00           C  
HETATM   44  C35 UNL     1       1.175  -4.410  -3.657  1.00  0.00           C  
HETATM   45  C36 UNL     1       0.932  -5.493  -2.692  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.149  -5.286  -1.484  1.00  0.00           C  
HETATM   47  C38 UNL     1      -0.106  -6.477  -0.632  1.00  0.00           C  
HETATM   48  C39 UNL     1      -0.797  -7.657  -1.128  1.00  0.00           C  
HETATM   49  C40 UNL     1      -2.195  -7.585  -1.603  1.00  0.00           C  
HETATM   50  C41 UNL     1      -2.552  -6.736  -2.744  1.00  0.00           C  
HETATM   51  C42 UNL     1      -4.042  -6.887  -3.013  1.00  0.00           C  
HETATM   52  C43 UNL     1      -4.905  -6.511  -1.870  1.00  0.00           C  
HETATM   53  C44 UNL     1      -4.766  -5.102  -1.410  1.00  0.00           C  
HETATM   54  C45 UNL     1      -5.093  -4.074  -2.450  1.00  0.00           C  
HETATM   55  H1  UNL     1       1.131   0.005   4.065  1.00  0.00           H  
HETATM   56  H2  UNL     1       2.664   0.155   5.079  1.00  0.00           H  
HETATM   57  H3  UNL     1       2.446   1.082   3.521  1.00  0.00           H  
HETATM   58  H4  UNL     1       1.725   2.781   4.804  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.213   1.856   5.029  1.00  0.00           H  
HETATM   60  H6  UNL     1       2.734   1.760   6.802  1.00  0.00           H  
HETATM   61  H7  UNL     1       1.157   2.622   7.139  1.00  0.00           H  
HETATM   62  H8  UNL     1       1.387   0.503   8.371  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.642  -0.405   6.870  1.00  0.00           H  
HETATM   64  H10 UNL     1      -0.789   1.195   7.792  1.00  0.00           H  
HETATM   65  H11 UNL     1      -0.757   0.498   6.177  1.00  0.00           H  
HETATM   66  H12 UNL     1      -0.639  -0.953   8.959  1.00  0.00           H  
HETATM   67  H13 UNL     1      -1.750  -2.724   7.840  1.00  0.00           H  
HETATM   68  H14 UNL     1      -1.341  -2.900   5.443  1.00  0.00           H  
HETATM   69  H15 UNL     1      -1.198  -1.176   5.187  1.00  0.00           H  
HETATM   70  H16 UNL     1      -3.751  -2.833   5.970  1.00  0.00           H  
HETATM   71  H17 UNL     1      -4.961  -1.226   4.751  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.204   0.202   4.354  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.704   1.010   4.763  1.00  0.00           H  
HETATM   74  H20 UNL     1      -3.139  -0.842   2.303  1.00  0.00           H  
HETATM   75  H21 UNL     1      -4.407   0.643   1.083  1.00  0.00           H  
HETATM   76  H22 UNL     1      -6.040   2.006   2.455  1.00  0.00           H  
HETATM   77  H23 UNL     1      -5.030   2.017   3.879  1.00  0.00           H  
HETATM   78  H24 UNL     1      -3.445   3.670   2.654  1.00  0.00           H  
HETATM   79  H25 UNL     1      -5.078   4.148   3.075  1.00  0.00           H  
HETATM   80  H26 UNL     1      -5.860   4.033   0.754  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.343   5.012   0.905  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.766   2.245  -0.181  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.095   2.877   0.232  1.00  0.00           H  
HETATM   84  H30 UNL     1      -3.811   4.828  -1.455  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.315   3.920  -1.603  1.00  0.00           H  
HETATM   86  H32 UNL     1      -3.904   3.575  -3.514  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.040   2.016  -2.692  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.896   2.245  -3.546  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.675   3.917  -3.012  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.770   1.461  -1.148  1.00  0.00           H  
HETATM   91  H37 UNL     1      -1.256   3.210  -0.758  1.00  0.00           H  
HETATM   92  H38 UNL     1       0.737   1.711   0.058  1.00  0.00           H  
HETATM   93  H39 UNL     1       2.641   1.570  -2.251  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.309   2.644  -0.880  1.00  0.00           H  
HETATM   95  H41 UNL     1       3.087   3.105   0.340  1.00  0.00           H  
HETATM   96  H42 UNL     1       5.549   4.042  -2.384  1.00  0.00           H  
HETATM   97  H43 UNL     1       6.282   5.225  -1.258  1.00  0.00           H  
HETATM   98  H44 UNL     1       7.187   6.527  -3.076  1.00  0.00           H  
HETATM   99  H45 UNL     1       7.702   4.825  -3.176  1.00  0.00           H  
HETATM  100  H46 UNL     1       4.707   5.059  -5.845  1.00  0.00           H  
HETATM  101  H47 UNL     1       4.407   6.348  -4.650  1.00  0.00           H  
HETATM  102  H48 UNL     1       4.522   4.582  -4.144  1.00  0.00           H  
HETATM  103  H49 UNL     1       6.811   7.556  -4.798  1.00  0.00           H  
HETATM  104  H50 UNL     1       7.922   6.483  -5.674  1.00  0.00           H  
HETATM  105  H51 UNL     1       6.271   6.782  -6.324  1.00  0.00           H  
HETATM  106  H52 UNL     1       6.241   3.441  -5.085  1.00  0.00           H  
HETATM  107  H53 UNL     1       6.989   4.475  -6.406  1.00  0.00           H  
HETATM  108  H54 UNL     1       7.922   4.040  -4.866  1.00  0.00           H  
HETATM  109  H55 UNL     1       2.800   0.563   0.666  1.00  0.00           H  
HETATM  110  H56 UNL     1       4.605  -0.416   0.023  1.00  0.00           H  
HETATM  111  H57 UNL     1       1.842  -1.469  -0.116  1.00  0.00           H  
HETATM  112  H58 UNL     1       2.148  -0.357  -2.910  1.00  0.00           H  
HETATM  113  H59 UNL     1       0.673  -2.668  -1.491  1.00  0.00           H  
HETATM  114  H60 UNL     1       0.158  -1.841  -2.953  1.00  0.00           H  
HETATM  115  H61 UNL     1       1.955  -2.575  -4.292  1.00  0.00           H  
HETATM  116  H62 UNL     1       2.902  -3.276  -2.987  1.00  0.00           H  
HETATM  117  H63 UNL     1       1.694  -4.897  -4.574  1.00  0.00           H  
HETATM  118  H64 UNL     1       0.156  -4.170  -4.159  1.00  0.00           H  
HETATM  119  H65 UNL     1       0.597  -6.375  -3.315  1.00  0.00           H  
HETATM  120  H66 UNL     1       1.983  -5.863  -2.378  1.00  0.00           H  
HETATM  121  H67 UNL     1      -0.684  -4.609  -1.602  1.00  0.00           H  
HETATM  122  H68 UNL     1       0.859  -4.661  -0.792  1.00  0.00           H  
HETATM  123  H69 UNL     1      -0.699  -6.090   0.255  1.00  0.00           H  
HETATM  124  H70 UNL     1       0.860  -6.796  -0.133  1.00  0.00           H  
HETATM  125  H71 UNL     1      -0.156  -8.312  -1.804  1.00  0.00           H  
HETATM  126  H72 UNL     1      -0.866  -8.365  -0.224  1.00  0.00           H  
HETATM  127  H73 UNL     1      -2.832  -7.424  -0.696  1.00  0.00           H  
HETATM  128  H74 UNL     1      -2.466  -8.650  -1.908  1.00  0.00           H  
HETATM  129  H75 UNL     1      -2.362  -5.677  -2.717  1.00  0.00           H  
HETATM  130  H76 UNL     1      -2.054  -7.181  -3.659  1.00  0.00           H  
HETATM  131  H77 UNL     1      -4.226  -7.898  -3.413  1.00  0.00           H  
HETATM  132  H78 UNL     1      -4.270  -6.177  -3.851  1.00  0.00           H  
HETATM  133  H79 UNL     1      -5.971  -6.629  -2.229  1.00  0.00           H  
HETATM  134  H80 UNL     1      -4.830  -7.174  -0.993  1.00  0.00           H  
HETATM  135  H81 UNL     1      -3.746  -4.875  -1.015  1.00  0.00           H  
HETATM  136  H82 UNL     1      -5.462  -4.927  -0.550  1.00  0.00           H  
HETATM  137  H83 UNL     1      -6.093  -4.194  -2.888  1.00  0.00           H  
HETATM  138  H84 UNL     1      -4.281  -4.051  -3.214  1.00  0.00           H  
HETATM  139  H85 UNL     1      -5.077  -3.079  -1.951  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    7   66
CONECT    7    8   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   72   73
CONECT   12   13   13   74
CONECT   13   14   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   23   24
CONECT   24   25   92
CONECT   25   26   38   93
CONECT   26   27   94   95
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   31   32
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35   36   37
CONECT   35  100  101  102
CONECT   36  103  104  105
CONECT   37  106  107  108
CONECT   38   39   40  109
CONECT   39  110
CONECT   40   41   41  111
CONECT   41   42  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54  135  136
CONECT   54  137  138  139
END
Download

SMILES for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
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INCHI for HMDB0013468 (SM(d18:0/22:3(10Z,13Z,16Z)))

InChI=1S/C45H85N2O6P/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/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
C22:3 SphingomyelinHMDB
N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholineHMDB
SphingomyelinMetBuilder
N-(10Z,13Z,16Z-Docosenoyl)-1-phosphocholine-sphinganineMetBuilder
Sphingomyelin(D18:0/22:3(10Z,13Z,16Z))MetBuilder
N-(10Z,13Z,16Z-Docosenoyl)-1-phosphocholine-dihydrosphingosineMetBuilder
N-(10Z,13Z,16Z-Docosenoyl)-1-phosphocholine-D-erythro-sphinganineMetBuilder
Chemical FormulaC45H85N2O6P
Average Molecular Weight781.14
Monoisotopic Molecular Weight780.614524974
IUPAC Name(2-{[(2S,3R,4E)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienamido]-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S,3R,4E)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienamido]-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C45H85N2O6P/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/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1
InChI KeyYTQGMICAWXIKQI-OIMFMVRSSA-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 DescriptorsNot Available
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 Solubility2.8e-05 g/LALOGPS
logP5.98ALOGPS
logP9.65ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)0.012ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.92 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity244.9 m³·mol⁻¹ChemAxon
Polarizability96.72 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]+270.74130932474
DeepCCS[M-H]-268.91630932474
DeepCCS[M-2H]-302.57430932474
DeepCCS[M+Na]+276.34930932474
AllCCS[M+H]+291.532859911
AllCCS[M+H-H2O]+291.332859911
AllCCS[M+NH4]+291.632859911
AllCCS[M+Na]+291.732859911
AllCCS[M-H]-282.232859911
AllCCS[M+Na-2H]-287.332859911
AllCCS[M+HCOO]-292.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SM(d18:0/22:3(10Z,13Z,16Z))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC5262.5Standard polar33892256
SM(d18:0/22:3(10Z,13Z,16Z))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC4196.3Standard non polar33892256
SM(d18:0/22:3(10Z,13Z,16Z))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC5445.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) GC-MS (TBDMS_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(d18:0/22:3(10Z,13Z,16Z)) 10V, Positive-QTOFsplash10-001s-6021191400-557ab4f38846192585b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 20V, Positive-QTOFsplash10-001i-2161191000-e8ddd0e535990eddb7762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 40V, Positive-QTOFsplash10-0019-7092002100-416f5929569024596c7e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 10V, Negative-QTOFsplash10-004i-0000002900-b481cc5dc0793e7568ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 20V, Negative-QTOFsplash10-004i-2025149400-92a80422f0b7499c66082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 40V, Negative-QTOFsplash10-0059-9137020000-98df2cfb2cd00650eab42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 10V, Positive-QTOFsplash10-001i-0600000900-439c211144ee1643a11e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 20V, Positive-QTOFsplash10-001i-0600000900-439c211144ee1643a11e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 40V, Positive-QTOFsplash10-001i-0900000300-0be8560f723dfe5abeb22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 10V, Positive-QTOFsplash10-000i-0000001900-f50cae3af91435376f212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 20V, Positive-QTOFsplash10-0ue0-0000007900-e5e7b187daad04a4b8f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 40V, Positive-QTOFsplash10-0udi-0000039300-7d0b50ab5745ea11438f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 10V, Negative-QTOFsplash10-004i-0000000900-d0a8ce956fa8a5c761892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 20V, Negative-QTOFsplash10-004i-0000001900-8ba6482033b3c0fcd8fb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 40V, Negative-QTOFsplash10-004i-9010301000-5aad112432764041bbc32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 10V, Positive-QTOFsplash10-0udi-0000001190-447388101896927c60d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 20V, Positive-QTOFsplash10-0ur0-0000009290-6006512be3a0badac22e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/22:3(10Z,13Z,16Z)) 40V, Positive-QTOFsplash10-00di-0000039110-df7ab7feb7903afd44d92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000-0.010 uMAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0.01 +/- 0.01 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0.01 +/- 0.01 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0011 (0.0008-0.0014) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0014 +/- 0.0021 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0006 +/- 0.0007 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.0005 +/- 0.0004 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029468
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00550
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481789
PDB IDNot Available
ChEBI ID90002
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 52 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. Phosphatidylcholine:ceramide cholinephosphotransferase 2
General function:
Involved in catalytic activity
Specific function:
Bidirectional lipid cholinephosphotransferase capable of converting phosphatidylcholine (PC) and ceramide to sphingomyelin (SM) and diacylglycerol (DAG) and vice versa. Direction is dependent on the relative concentrations of DAG and ceramide as phosphocholine acceptors. Directly and specifically recognizes the choline head group on the substrate. Also requires two fatty chains on the choline-P donor molecule in order to be recognized efficiently as a substrate. Does not function strictly as a SM synthase. Required for cell growth
Gene Name:
SGMS2
Uniprot ID:
Q8NHU3
Molecular weight:
42279.8
Enzyme Details
4. Phosphatidylcholine:ceramide cholinephosphotransferase 1
General function:
Involved in catalytic activity
Specific function:
Bidirectional lipid cholinephosphotransferase capable of converting phosphatidylcholine (PC) and ceramide to sphingomyelin (SM) and diacylglycerol (DAG) and vice versa. Direction is dependent on the relative concentrations of DAG and ceramide as phosphocholine acceptors. Directly and specifically recognizes the choline head group on the substrate. Also requires two fatty chains on the choline-P donor molecule in order to be recognized efficiently as a substrate. Does not function strictly as a SM synthase. Suppresses BAX-mediated apoptosis and also prevents cell death in response to stimuli such as hydrogen peroxide, osmotic stress, elevated temperature and exogenously supplied sphingolipids. May protect against cell death by reversing the stress-inducible increase in levels of proapoptotic ceramide. Required for cell growth
Gene Name:
SGMS1
Uniprot ID:
Q86VZ5
Molecular weight:
49207.3
Enzyme Details
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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

Only showing the first 10 proteins. There are 52 proteins in total.

Show all enzymes and transporters