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Showing metabocard for SM(d18:2(4E,14Z)/23:0) (HMDB0240634)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2020-02-07 17:47:15 UTC
Update Date2022-11-30 19:53:42 UTC
HMDB IDHMDB0240634
Secondary Accession NumbersNone
Metabolite Identification
Common NameSM(d18:2(4E,14Z)/23:0)
DescriptionSphingomyelin (d18:2(4E,14Z)/23:0) or SM(d18:2(4E,14Z)/23:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. SM(d18:2(4E,14Z)/23:0) consists of a sphinga-4E,14Z-dienine backbone and a tricosylic 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?1581097842
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

SM(d18:2(4E,14Z)/23:0)
  Mrv1652302072018432D          

 56 55  0  0  0  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969    1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2381    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9522    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7772    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4913    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2055    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9196    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0789   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2213   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9354   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3637   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0778   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7919   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5060   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2202   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9  6  1  0  0  0  0
  5  2  1  0  0  0  0
  1 16  1  0  0  0  0
  4 33  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
Download

3D MOL for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

HMDB0240634
     RDKit          3D
SM(d18:2(4E,14Z)/23:0)
146145  0  0  0  0  0  0  0  0999 V2000
  -14.5779    6.3923    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4462    5.6758   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0017    4.2369    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7217    4.3734    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6069    3.8523    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4590    3.0648   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    1.6791   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548    1.7337    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383    2.4135   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911    2.4553    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451    3.1267   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    2.3913   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.9898   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    0.9629   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.4635    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    0.4488    1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0048   -0.4023    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -0.1388    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2335   -1.4319   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -2.4137    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -3.8014   -0.3905 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8719   -4.7521   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -3.3593   -1.9721 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3611   -4.4668    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737   -5.4684   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815   -6.0284    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -7.0643   -0.3952 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7804   -7.9043   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512   -7.9175    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069   -6.6111   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.2283    0.8721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    0.6217    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    1.4877   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.4176    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.4142    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    1.5100   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.4222   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -0.8278   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -1.7421   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -2.1034   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -2.8063    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -3.2381    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862   -2.2662    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -1.2719    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661   -0.4317    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143    0.5159    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5216    1.4448    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6609    0.7235    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540   -0.1581    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333    0.5015    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1222    1.5456    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7792    2.1248   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7844    2.7730   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0494    3.9152   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    4.4702   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3524    7.1873    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0116    5.6583    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6132    6.8090    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3690    5.6316   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6596    6.1472   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7915    3.8032    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0356    3.6745   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7622    4.9674    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7086    4.0396    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3997    3.0213   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7417    3.5765   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7329    1.0965    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7755    1.1520   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7637    2.3209    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2936    0.6942    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8807    3.4560   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    1.8447   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761    1.4701    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4293    3.0985    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2829    3.0268   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    4.1831   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    2.3146   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    2.8870   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    0.4355   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.4249   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    1.3897   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    0.0383    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    1.4402    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -0.6409    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    0.5999   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -1.2138   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.7473   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -6.2739   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -5.0420   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150   -6.4355    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -5.2181    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250   -8.8677   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -8.1587   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024   -7.3844   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172   -7.6012    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494   -7.8333    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5480   -1.0926    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8901    0.0190   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    1.1840    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    1.9935    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8056    2.1723    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627    0.2045    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3362    1.5263    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55144  1  0
 55145  1  0
 55146  1  0
M  CHG  2  23  -1  27   1
M  END
Download

3D SDF for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

SM(d18:2(4E,14Z)/23:0)
  Mrv1652302072018432D          

 56 55  0  0  0  0            999 V2000
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   -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
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   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.2748    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9522    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7772    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4913    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2055    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9196    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
 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
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
HMDB0240634

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h11,13,37,39,44-45,49H,6-10,12,14-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b13-11-,39-37+/t44-,45+/m0/s1

> <INCHI_KEY>
JBDGKEXQKCCQFK-JWQIMADESA-N

> <FORMULA>
C46H91N2O6P

> <MOLECULAR_WEIGHT>
799.216

> <EXACT_MASS>
798.661475656

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.53596144974003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
9.726116739194925

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49920132064026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865155035270682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.050204146041731

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
247.26550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

HMDB0240634
     RDKit          3D
SM(d18:2(4E,14Z)/23:0)
146145  0  0  0  0  0  0  0  0999 V2000
  -14.5779    6.3923    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4462    5.6758   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0017    4.2369    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7217    4.3734    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6069    3.8523    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4590    3.0648   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    1.6791   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  23  -1  27   1
M  END
Download

PDB for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

HEADER    PROTEIN                                 07-FEB-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d18:2(4E,14Z)/23:0)                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-FEB-20         0                                  
HETATM    1  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
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HETATM    6  P   UNK     0      -0.456   1.441   0.000  0.00  0.00           P+0
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HETATM   19  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.779   1.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.112   0.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.445   1.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.778   0.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.111   1.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.444   0.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.984   0.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.317   1.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.650   0.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.983   1.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.546  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -27.879  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -29.213  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -30.546  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -31.879  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -33.212  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -34.545  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -35.878  -1.433   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   16                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   33                                                       
CONECT    5    6    2                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10    6                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END
Download

3D PDB for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

COMPND    HMDB0240634
HETATM    1  C1  UNL     1     -14.578   6.392   1.171  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.446   5.676  -0.162  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.002   4.237   0.178  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.722   4.373   0.883  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.607   3.852   0.463  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.459   3.065  -0.754  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.974   1.679  -0.421  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.655   1.734   0.280  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.638   2.413  -0.608  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.291   2.455   0.105  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.245   3.127  -0.755  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.048   2.391  -2.064  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.597   0.990  -1.711  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.321   0.963  -0.950  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.174   0.464   0.254  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.869   0.449   1.003  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.005  -0.402   2.077  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.778  -0.139   0.112  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.233  -1.432  -0.511  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.485  -2.414   0.415  1.00  0.00           O  
HETATM   21  P1  UNL     1      -3.012  -3.801  -0.390  1.00  0.00           P  
HETATM   22  O3  UNL     1      -1.872  -4.752  -0.513  1.00  0.00           O  
HETATM   23  O4  UNL     1      -3.481  -3.359  -1.972  1.00  0.00           O1-
HETATM   24  O5  UNL     1      -4.361  -4.467   0.374  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.974  -5.468  -0.340  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.181  -6.028   0.384  1.00  0.00           C  
HETATM   27  N1  UNL     1      -6.783  -7.064  -0.395  1.00  0.00           N1+
HETATM   28  C21 UNL     1      -5.780  -7.904  -1.032  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.551  -7.918   0.523  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.707  -6.611  -1.402  1.00  0.00           C  
HETATM   31  N2  UNL     1      -0.574  -0.228   0.872  1.00  0.00           N  
HETATM   32  C24 UNL     1       0.565   0.622   0.688  1.00  0.00           C  
HETATM   33  O6  UNL     1       0.443   1.488  -0.208  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.757   0.418   1.543  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.827   1.414   1.270  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.379   1.510  -0.066  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.062   0.422  -0.765  1.00  0.00           C  
HETATM   38  C29 UNL     1       3.371  -0.828  -1.106  1.00  0.00           C  
HETATM   39  C30 UNL     1       4.333  -1.742  -1.877  1.00  0.00           C  
HETATM   40  C31 UNL     1       5.569  -2.103  -1.059  1.00  0.00           C  
HETATM   41  C32 UNL     1       5.211  -2.806   0.202  1.00  0.00           C  
HETATM   42  C33 UNL     1       6.336  -3.238   1.033  1.00  0.00           C  
HETATM   43  C34 UNL     1       7.186  -2.266   1.720  1.00  0.00           C  
HETATM   44  C35 UNL     1       7.895  -1.272   0.917  1.00  0.00           C  
HETATM   45  C36 UNL     1       8.866  -0.432   1.807  1.00  0.00           C  
HETATM   46  C37 UNL     1       9.514   0.516   0.852  1.00  0.00           C  
HETATM   47  C38 UNL     1      10.522   1.445   1.468  1.00  0.00           C  
HETATM   48  C39 UNL     1      11.661   0.723   2.124  1.00  0.00           C  
HETATM   49  C40 UNL     1      12.454  -0.158   1.232  1.00  0.00           C  
HETATM   50  C41 UNL     1      13.133   0.501   0.082  1.00  0.00           C  
HETATM   51  C42 UNL     1      14.122   1.546   0.470  1.00  0.00           C  
HETATM   52  C43 UNL     1      14.779   2.125  -0.746  1.00  0.00           C  
HETATM   53  C44 UNL     1      13.784   2.773  -1.644  1.00  0.00           C  
HETATM   54  C45 UNL     1      13.049   3.915  -0.956  1.00  0.00           C  
HETATM   55  C46 UNL     1      12.082   4.470  -1.979  1.00  0.00           C  
HETATM   56  H1  UNL     1     -15.352   7.187   1.029  1.00  0.00           H  
HETATM   57  H2  UNL     1     -15.012   5.658   1.881  1.00  0.00           H  
HETATM   58  H3  UNL     1     -13.613   6.809   1.502  1.00  0.00           H  
HETATM   59  H4  UNL     1     -15.369   5.632  -0.738  1.00  0.00           H  
HETATM   60  H5  UNL     1     -13.660   6.147  -0.799  1.00  0.00           H  
HETATM   61  H6  UNL     1     -14.792   3.803   0.850  1.00  0.00           H  
HETATM   62  H7  UNL     1     -14.036   3.674  -0.735  1.00  0.00           H  
HETATM   63  H8  UNL     1     -12.762   4.967   1.828  1.00  0.00           H  
HETATM   64  H9  UNL     1     -10.709   4.040   1.083  1.00  0.00           H  
HETATM   65  H10 UNL     1     -12.400   3.021  -1.364  1.00  0.00           H  
HETATM   66  H11 UNL     1     -10.742   3.577  -1.463  1.00  0.00           H  
HETATM   67  H12 UNL     1     -11.733   1.097   0.144  1.00  0.00           H  
HETATM   68  H13 UNL     1     -10.776   1.152  -1.405  1.00  0.00           H  
HETATM   69  H14 UNL     1      -9.764   2.321   1.209  1.00  0.00           H  
HETATM   70  H15 UNL     1      -9.294   0.694   0.540  1.00  0.00           H  
HETATM   71  H16 UNL     1      -8.881   3.456  -0.834  1.00  0.00           H  
HETATM   72  H17 UNL     1      -8.598   1.845  -1.550  1.00  0.00           H  
HETATM   73  H18 UNL     1      -6.976   1.470   0.453  1.00  0.00           H  
HETATM   74  H19 UNL     1      -7.429   3.099   0.999  1.00  0.00           H  
HETATM   75  H20 UNL     1      -5.283   3.027  -0.191  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.465   4.183  -0.916  1.00  0.00           H  
HETATM   77  H22 UNL     1      -6.954   2.315  -2.672  1.00  0.00           H  
HETATM   78  H23 UNL     1      -5.212   2.887  -2.588  1.00  0.00           H  
HETATM   79  H24 UNL     1      -5.408   0.436  -2.665  1.00  0.00           H  
HETATM   80  H25 UNL     1      -6.394   0.425  -1.198  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.426   1.390  -1.414  1.00  0.00           H  
HETATM   82  H27 UNL     1      -5.075   0.038   0.712  1.00  0.00           H  
HETATM   83  H28 UNL     1      -2.567   1.440   1.366  1.00  0.00           H  
HETATM   84  H29 UNL     1      -3.954  -0.641   2.280  1.00  0.00           H  
HETATM   85  H30 UNL     1      -1.637   0.600  -0.701  1.00  0.00           H  
HETATM   86  H31 UNL     1      -3.169  -1.214  -1.065  1.00  0.00           H  
HETATM   87  H32 UNL     1      -1.427  -1.747  -1.218  1.00  0.00           H  
HETATM   88  H33 UNL     1      -4.242  -6.274  -0.517  1.00  0.00           H  
HETATM   89  H34 UNL     1      -5.351  -5.042  -1.294  1.00  0.00           H  
HETATM   90  H35 UNL     1      -5.915  -6.436   1.375  1.00  0.00           H  
HETATM   91  H36 UNL     1      -6.931  -5.218   0.516  1.00  0.00           H  
HETATM   92  H37 UNL     1      -6.225  -8.868  -1.371  1.00  0.00           H  
HETATM   93  H38 UNL     1      -4.994  -8.159  -0.297  1.00  0.00           H  
HETATM   94  H39 UNL     1      -5.302  -7.384  -1.884  1.00  0.00           H  
HETATM   95  H40 UNL     1      -8.617  -7.601   0.565  1.00  0.00           H  
HETATM   96  H41 UNL     1      -7.149  -7.833   1.557  1.00  0.00           H  
HETATM   97  H42 UNL     1      -7.535  -8.976   0.213  1.00  0.00           H  
HETATM   98  H43 UNL     1      -8.366  -5.796  -1.083  1.00  0.00           H  
HETATM   99  H44 UNL     1      -7.171  -6.398  -2.366  1.00  0.00           H  
HETATM  100  H45 UNL     1      -8.393  -7.468  -1.652  1.00  0.00           H  
HETATM  101  H46 UNL     1      -0.515  -0.962   1.616  1.00  0.00           H  
HETATM  102  H47 UNL     1       2.028  -0.634   1.528  1.00  0.00           H  
HETATM  103  H48 UNL     1       1.382   0.559   2.624  1.00  0.00           H  
HETATM  104  H49 UNL     1       3.613   1.402   2.091  1.00  0.00           H  
HETATM  105  H50 UNL     1       2.327   2.429   1.495  1.00  0.00           H  
HETATM  106  H51 UNL     1       2.576   1.970  -0.749  1.00  0.00           H  
HETATM  107  H52 UNL     1       4.139   2.395  -0.093  1.00  0.00           H  
HETATM  108  H53 UNL     1       4.498   0.877  -1.720  1.00  0.00           H  
HETATM  109  H54 UNL     1       5.024   0.130  -0.220  1.00  0.00           H  
HETATM  110  H55 UNL     1       2.509  -0.707  -1.803  1.00  0.00           H  
HETATM  111  H56 UNL     1       3.053  -1.437  -0.246  1.00  0.00           H  
HETATM  112  H57 UNL     1       4.705  -1.220  -2.787  1.00  0.00           H  
HETATM  113  H58 UNL     1       3.834  -2.662  -2.202  1.00  0.00           H  
HETATM  114  H59 UNL     1       6.083  -2.891  -1.729  1.00  0.00           H  
HETATM  115  H60 UNL     1       6.248  -1.294  -0.978  1.00  0.00           H  
HETATM  116  H61 UNL     1       4.502  -3.671  -0.007  1.00  0.00           H  
HETATM  117  H62 UNL     1       4.571  -2.116   0.866  1.00  0.00           H  
HETATM  118  H63 UNL     1       6.988  -3.897   0.318  1.00  0.00           H  
HETATM  119  H64 UNL     1       5.934  -4.020   1.782  1.00  0.00           H  
HETATM  120  H65 UNL     1       6.632  -1.770   2.595  1.00  0.00           H  
HETATM  121  H66 UNL     1       7.978  -2.892   2.295  1.00  0.00           H  
HETATM  122  H67 UNL     1       8.359  -1.659   0.040  1.00  0.00           H  
HETATM  123  H68 UNL     1       7.178  -0.432   0.618  1.00  0.00           H  
HETATM  124  H69 UNL     1       9.548  -1.093   2.361  1.00  0.00           H  
HETATM  125  H70 UNL     1       8.204   0.067   2.539  1.00  0.00           H  
HETATM  126  H71 UNL     1       9.890   0.019  -0.067  1.00  0.00           H  
HETATM  127  H72 UNL     1       8.684   1.184   0.470  1.00  0.00           H  
HETATM  128  H73 UNL     1       9.983   1.994   2.289  1.00  0.00           H  
HETATM  129  H74 UNL     1      10.806   2.172   0.709  1.00  0.00           H  
HETATM  130  H75 UNL     1      11.263   0.205   3.017  1.00  0.00           H  
HETATM  131  H76 UNL     1      12.336   1.526   2.536  1.00  0.00           H  
HETATM  132  H77 UNL     1      11.897  -1.033   0.849  1.00  0.00           H  
HETATM  133  H78 UNL     1      13.275  -0.601   1.868  1.00  0.00           H  
HETATM  134  H79 UNL     1      13.705  -0.305  -0.455  1.00  0.00           H  
HETATM  135  H80 UNL     1      12.396   0.871  -0.674  1.00  0.00           H  
HETATM  136  H81 UNL     1      13.704   2.330   1.134  1.00  0.00           H  
HETATM  137  H82 UNL     1      14.954   1.083   1.080  1.00  0.00           H  
HETATM  138  H83 UNL     1      15.239   1.257  -1.307  1.00  0.00           H  
HETATM  139  H84 UNL     1      15.564   2.871  -0.490  1.00  0.00           H  
HETATM  140  H85 UNL     1      13.040   2.112  -2.092  1.00  0.00           H  
HETATM  141  H86 UNL     1      14.376   3.178  -2.520  1.00  0.00           H  
HETATM  142  H87 UNL     1      12.577   3.544  -0.044  1.00  0.00           H  
HETATM  143  H88 UNL     1      13.792   4.734  -0.728  1.00  0.00           H  
HETATM  144  H89 UNL     1      11.304   5.047  -1.464  1.00  0.00           H  
HETATM  145  H90 UNL     1      12.701   5.088  -2.676  1.00  0.00           H  
HETATM  146  H91 UNL     1      11.675   3.606  -2.552  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5    5   63
CONECT    5    6   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   15   81
CONECT   15   16   82
CONECT   16   17   18   83
CONECT   17   84
CONECT   18   19   31   85
CONECT   19   20   86   87
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   88   89
CONECT   26   27   90   91
CONECT   27   28   29   30
CONECT   28   92   93   94
CONECT   29   95   96   97
CONECT   30   98   99  100
CONECT   31   32  101
CONECT   32   33   33   34
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47   48  128  129
CONECT   48   49  130  131
CONECT   49   50  132  133
CONECT   50   51  134  135
CONECT   51   52  136  137
CONECT   52   53  138  139
CONECT   53   54  140  141
CONECT   54   55  142  143
CONECT   55  144  145  146
END
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SMILES for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC
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INCHI for HMDB0240634 (SM(d18:2(4E,14Z)/23:0))

InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h11,13,37,39,44-45,49H,6-10,12,14-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b13-11-,39-37+/t44-,45+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SphingomyelinHMDB
N-(Tricosanoyl)-1-phosphocholine-4E,14Z-sphingdienineHMDB
Sphingomyelin(D18:2/23:0)HMDB
N-(Tricosanoyl)-1-phosphocholine-sphinga-4E,14Z-dieneHMDB
N-(Tricosanoyl)-1-phosphocholine-sphinga-4E,14Z-dienineHMDB
N-(Tricosanoyl)-1-phosphocholine-4,14-sphingenineHMDB
N-(Tricosanoyl)-1-phosphocholine-(4E,14Z)-4,14-sphingenineHMDB
SM D18:2(4E,14Z)/23:0HMDB
SM D18:2/23:0HMDB
SM(D18:2/23:0)HMDB
Sphingomyelin (D18:2(4E,14Z),C23:0)HMDB
Sphingomyelin (D18:2(4E,14Z)/23:0)HMDB
Sphingomyelin (D18:2,C23:0)HMDB
Sphingomyelin (D18:2/23:0)HMDB
Sphingomyelin(D18:2(4E,14Z)/23:0)MetBuilder
SM(d18:2(4E,14Z)/23:0)HMDB
Chemical FormulaC46H91N2O6P
Average Molecular Weight799.216
Monoisotopic Molecular Weight798.661475656
IUPAC Name(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-tricosanamidooctadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-tricosanamidooctadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium
CAS Registry Number2292199-44-9
SMILES
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC
InChI Identifier
InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h11,13,37,39,44-45,49H,6-10,12,14-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b13-11-,39-37+/t44-,45+/m0/s1
InChI KeyJBDGKEXQKCCQFK-JWQIMADESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sphingomyelins. These are sphingolipids containing a backbone formed of an alcohol - sphingosine, a phosphate group, a choline and fatty acid chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentSphingomyelins
Alternative Parents
Substituents
  • Ceramide phosphocholine
  • Phosphocholine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty amide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic zwitterion
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.2ALOGPS
logP9.73ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.92 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity247.27 m³·mol⁻¹ChemAxon
Polarizability102.54 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]+292.01130932474
DeepCCS[M-H]-289.61530932474
DeepCCS[M-2H]-322.50130932474
DeepCCS[M+Na]+297.92530932474
AllCCS[M+H]+298.332859911
AllCCS[M+H-H2O]+298.232859911
AllCCS[M+NH4]+298.432859911
AllCCS[M+Na]+298.532859911
AllCCS[M-H]-290.132859911
AllCCS[M+Na-2H]-294.332859911
AllCCS[M+HCOO]-299.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SM(d18:2(4E,14Z)/23:0)[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC5089.7Standard polar33892256
SM(d18:2(4E,14Z)/23:0)[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC4355.8Standard non polar33892256
SM(d18:2(4E,14Z)/23:0)[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC5634.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:2(4E,14Z)/23:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:2(4E,14Z)/23:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 10V, Positive-QTOFsplash10-0a4i-0000001190-177808b4bbb91baf26142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 20V, Positive-QTOFsplash10-0ai0-0000009290-dc79f39134395c1bf99f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 40V, Positive-QTOFsplash10-00di-0000019110-88278dcd96ccabeb78032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 10V, Negative-QTOFsplash10-0002-0000000900-73773ed3083fe8aef0162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 20V, Negative-QTOFsplash10-0002-1000002900-05dd6ccf5cf899d934742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 40V, Negative-QTOFsplash10-004i-9000000000-0acd579aa120b732d0d42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 10V, Positive-QTOFsplash10-00di-0000001190-3e5a2e05a42e3cbfc5f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 20V, Positive-QTOFsplash10-00e0-0000009290-2b78e017dd9a723a5eb92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 40V, Positive-QTOFsplash10-000i-0000019110-1b31f4d35dbdb4c543d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 10V, Positive-QTOFsplash10-000t-0600000900-1c6a567e8d284d54a4142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 20V, Positive-QTOFsplash10-000t-0600000900-1c6a567e8d284d54a4142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:2(4E,14Z)/23:0) 40V, Positive-QTOFsplash10-001i-0900000300-1af756ee08ed7d865d382021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52931209
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]