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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 02:58:22 UTC

Update Date

2022-11-30 20:07:06 UTC

HMDB ID

HMDB0290316

Secondary Accession Numbers

None

Metabolite Identification

Common Name

SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))

Description

SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) consists of a sphingosine backbone and a Lipoxin A4 chain. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SM has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition, it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2, an enzyme that breaks down sphingomyelin into ceramide, has been found to localize exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme sphingomyelinase, which causes the accumulation of sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.

Structure

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

SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309162104582D          

 54 53  0  0  1  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
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.7721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4868    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
    0.4700    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    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    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.3597    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    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2066    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9207    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6349    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3490    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0631    0.7716    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
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3660   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0801    0.4166    0.0000 O   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   -0.3549    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   -0.3549    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
  -11.4757   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6180    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0462   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7604   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4745   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1886   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  1  1  0  0  0  0
  4 31  1  0  0  0  0
  5  2  1  0  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
  9  6  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
 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 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
M  CHG  2   8  -1  12   1
M  END

HMDB0290316
     RDKit          3D
SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
126125  0  0  0  0  0  0  0  0999 V2000
   -2.2006   -3.6166    9.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -4.7355   10.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -4.6788   10.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -4.7226    9.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.5840    8.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -3.6964    7.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -4.9528    6.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -5.0521    5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -5.1113    4.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -5.0781    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -3.9174    2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -3.8649    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.9207    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -3.0053    0.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7404   -3.0259    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.9698   -0.2772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0459   -2.2315   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.5369   -2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -1.8489   -2.7738 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5481   -1.3864   -4.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.5382   -2.8700 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8881   -1.0818   -1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    0.2213   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    0.6179   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    1.9273   -0.4295 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3538    2.9266   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    2.3112    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.9402    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.6507    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.5246   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    0.4286   -1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    1.8676   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    2.9779   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    4.3475   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    4.8885   -0.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9459    4.1571   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855    5.5394   -2.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5102    6.3128   -2.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    4.5881   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    4.3651   -3.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    3.4087   -5.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.1777   -5.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    2.2473   -6.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.0424   -7.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    2.7272   -7.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    2.5312   -8.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2509   -7.7735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7490    4.5487   -7.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    2.4928   -6.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    1.1284   -7.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.4835   -6.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -0.8914   -6.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792   -1.4106   -5.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -3.8667    8.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -2.6631    9.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -3.3525   10.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -5.7059    9.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -4.9079   11.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -3.6933   11.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -5.5148   11.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -4.7643    9.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203   -5.6650    8.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -3.5874    8.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -2.6498    9.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -3.5523    7.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -2.8327    6.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -4.9648    5.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -5.8684    7.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -5.0804    6.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -5.1867    4.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -5.1199    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -6.0582    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -3.0129    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -3.9420    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -4.7140    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -2.0805    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -3.9920    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -3.8630    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -2.2352   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -3.3143   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.0767   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.8399   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    0.3160   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.5171   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -0.1972   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    2.6951   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    2.7595   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    3.8913   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    2.9732    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.8417   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.4632    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.8967    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    1.1245    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    1.7916    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.5123    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    1.7749    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    2.1101   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    3.0087   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.8153   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    5.1054   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    4.3416    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    5.8234    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    3.8401   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    6.2613   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    6.9041   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    4.0752   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    4.9016   -3.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    2.8910   -5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    3.7524   -5.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.7335   -7.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    1.3360   -8.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    3.4289   -6.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    1.8500   -8.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    3.2568   -8.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    4.5433   -6.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    3.0802   -6.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    2.4893   -5.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.4769   -7.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    1.2172   -8.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.3901   -5.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    1.0881   -5.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -1.6037   -6.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782   -0.8151   -7.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -1.3969   -4.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.7464   -5.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767   -2.4186   -5.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 13 76  1  0
 14 77  1  6
 15 78  1  0
 16 79  1  6
 17 80  1  0
 17 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 26 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 35102  1  1
 36103  1  0
 37104  1  6
 38105  1  0
 39106  1  0
 40107  1  0
 41108  1  0
 42109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  6
 48115  1  0
 49116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 53126  1  0
M  CHG  2  21  -1  25   1
M  END

SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
  Mrv1652309162104582D          

 54 53  0  0  1  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
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.7721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4868    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
    0.4700    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    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    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.3597    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    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2066    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9207    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6349    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3490    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0631    0.7716    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
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3660   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0801    0.4166    0.0000 O   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   -0.3549    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   -0.3549    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
  -11.4757   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -0.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6180    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0462   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7604   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4745   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1886   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  1  1  0  0  0  0
  4 31  1  0  0  0  0
  5  2  1  0  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
  9  6  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
 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 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
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
HMDB0290316

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H73N2O9P/c1-6-8-10-11-12-13-14-15-16-20-24-29-38(45)37(35-52-53(49,50)51-34-33-43(3,4)5)42-41(48)32-26-31-40(47)39(46)30-25-21-18-17-19-23-28-36(44)27-22-9-7-2/h14-15,17-19,21,23-25,28-30,36-40,44-47H,6-13,16,20,22,26-27,31-35H2,1-5H3,(H-,42,48,49,50)/b15-14-,19-17-,21-18+,28-23+,29-24+,30-25+/t36-,37-,38+,39-,40-/m0/s1

> <INCHI_KEY>
WBHRFWPFGZHFTE-FAJFQQSLSA-N

> <FORMULA>
C41H73N2O9P

> <MOLECULAR_WEIGHT>
769.014

> <EXACT_MASS>
768.505368937

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.10160662767427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenamido]hexadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.5190610465282517

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18207128159207

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865310194490533

> <JCHEM_PKA_STRONGEST_BASIC>
-0.938370665983124

> <JCHEM_POLAR_SURFACE_AREA>
168.60999999999999

> <JCHEM_REFRACTIVITY>
233.11940000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenamido]hexadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290316
     RDKit          3D
SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
126125  0  0  0  0  0  0  0  0999 V2000
   -2.2006   -3.6166    9.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -4.7355   10.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -4.6788   10.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -4.7226    9.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.5840    8.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -3.6964    7.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -4.9528    6.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -5.0521    5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -5.1113    4.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -5.0781    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -3.9174    2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -3.8649    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.9207    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -3.0053    0.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7404   -3.0259    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.9698   -0.2772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0459   -2.2315   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.5369   -2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -1.8489   -2.7738 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5481   -1.3864   -4.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.5382   -2.8700 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8881   -1.0818   -1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    0.2213   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    0.6179   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    1.9273   -0.4295 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3538    2.9266   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    2.3112    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.9402    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.6507    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.5246   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    0.4286   -1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    1.8676   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    2.9779   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    4.3475   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    4.8885   -0.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0665   -3.3143   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3639   -0.1972   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    2.6951   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1594    3.8913   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    2.9732    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.8417   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.4632    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.8967    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    1.1245    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    1.7916    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.5123    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    1.7749    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    2.1101   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    3.0087   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.8153   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    5.1054   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    4.3416    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    5.8234    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    3.8401   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    6.2613   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    6.9041   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    4.0752   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    4.9016   -3.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    2.8910   -5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    3.7524   -5.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.7335   -7.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    1.3360   -8.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    3.4289   -6.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    1.8500   -8.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    3.2568   -8.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    4.5433   -6.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    3.0802   -6.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    2.4893   -5.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.4769   -7.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    1.2172   -8.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.3901   -5.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    1.0881   -5.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415   -1.6037   -6.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782   -0.8151   -7.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -1.3969   -4.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.7464   -5.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767   -2.4186   -5.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 18 19  1  0
 19 20  2  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 29  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
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  7 68  1  0
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  9 70  1  0
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 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
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 23 82  1  0
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 29 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 35102  1  1
 36103  1  0
 37104  1  6
 38105  1  0
 39106  1  0
 40107  1  0
 41108  1  0
 42109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  6
 48115  1  0
 49116  1  0
 49117  1  0
 50118  1  0
 50119  1  0
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 53126  1  0
M  CHG  2  21  -1  25   1
M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -5.217  -0.663   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.226   2.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.879   1.441   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       4.109   0.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.113   3.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.986   0.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.319   1.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.652   0.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.985   1.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.318   0.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.651   1.440   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      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.883  -2.873   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.216   0.778   0.000  0.00  0.00           O+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     -21.421  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.754  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -24.087  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -25.420  -0.662   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -25.420   0.778   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -26.753  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -28.086  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -29.419  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -30.752  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -32.085  -1.433   0.000  0.00  0.00           C+0
CONECT    1    3    4   16    2                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   31                                                       
CONECT    5    2    6                                                       
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                                                            
CONECT   31    4   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   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   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0290316
HETATM    1  C1  UNL     1      -2.201  -3.617   9.805  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.519  -4.736  10.511  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.064  -4.679  10.711  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.763  -4.723   9.487  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.543  -3.584   8.561  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.522  -3.696   7.401  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.359  -4.953   6.582  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.027  -5.052   5.976  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.255  -5.111   4.693  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.795  -5.078   3.667  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.687  -3.917   2.715  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.472  -3.865   1.849  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.404  -2.921   1.768  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.542  -3.005   0.812  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.740  -3.026   1.464  1.00  0.00           O  
HETATM   16  C15 UNL     1      -2.427  -1.970  -0.277  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.046  -2.231  -0.898  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.793  -1.537  -2.037  1.00  0.00           O  
HETATM   19  P1  UNL     1       0.682  -1.849  -2.774  1.00  0.00           P  
HETATM   20  O3  UNL     1       0.548  -1.386  -4.216  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.929  -3.538  -2.870  1.00  0.00           O1-
HETATM   22  O5  UNL     1       1.888  -1.082  -1.973  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.670   0.221  -1.564  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.003   0.618  -0.946  1.00  0.00           C  
HETATM   25  N1  UNL     1       3.097   1.927  -0.429  1.00  0.00           N1+
HETATM   26  C19 UNL     1       3.354   2.927  -1.473  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.891   2.311   0.251  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.195   1.940   0.536  1.00  0.00           C  
HETATM   29  N2  UNL     1      -2.670  -0.651   0.125  1.00  0.00           N  
HETATM   30  C22 UNL     1      -2.674   0.525  -0.646  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.378   0.429  -1.877  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.007   1.868  -0.091  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.125   2.978  -0.545  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.537   4.347  -0.083  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.804   4.889  -0.641  1.00  0.00           C  
HETATM   36  O7  UNL     1      -4.946   4.157  -0.444  1.00  0.00           O  
HETATM   37  C27 UNL     1      -3.686   5.539  -2.000  1.00  0.00           C  
HETATM   38  O8  UNL     1      -2.510   6.313  -2.072  1.00  0.00           O  
HETATM   39  C28 UNL     1      -3.729   4.588  -3.133  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.685   4.365  -3.908  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.792   3.409  -5.013  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.714   3.178  -5.792  1.00  0.00           C  
HETATM   43  C32 UNL     1      -1.744   2.247  -6.904  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.662   2.042  -7.630  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.585   2.727  -7.352  1.00  0.00           C  
HETATM   46  C35 UNL     1       1.699   2.531  -8.092  1.00  0.00           C  
HETATM   47  C36 UNL     1       2.948   3.251  -7.774  1.00  0.00           C  
HETATM   48  O9  UNL     1       2.749   4.549  -7.351  1.00  0.00           O  
HETATM   49  C37 UNL     1       3.782   2.493  -6.750  1.00  0.00           C  
HETATM   50  C38 UNL     1       4.206   1.128  -7.232  1.00  0.00           C  
HETATM   51  C39 UNL     1       5.003   0.484  -6.112  1.00  0.00           C  
HETATM   52  C40 UNL     1       5.501  -0.891  -6.493  1.00  0.00           C  
HETATM   53  C41 UNL     1       6.279  -1.411  -5.279  1.00  0.00           C  
HETATM   54  H1  UNL     1      -2.606  -3.867   8.810  1.00  0.00           H  
HETATM   55  H2  UNL     1      -1.616  -2.663   9.804  1.00  0.00           H  
HETATM   56  H3  UNL     1      -3.142  -3.352  10.401  1.00  0.00           H  
HETATM   57  H4  UNL     1      -1.810  -5.706   9.964  1.00  0.00           H  
HETATM   58  H5  UNL     1      -1.987  -4.908  11.525  1.00  0.00           H  
HETATM   59  H6  UNL     1       0.192  -3.693  11.223  1.00  0.00           H  
HETATM   60  H7  UNL     1       0.301  -5.515  11.394  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.864  -4.764   9.694  1.00  0.00           H  
HETATM   62  H9  UNL     1       0.520  -5.665   8.877  1.00  0.00           H  
HETATM   63  H10 UNL     1      -0.455  -3.587   8.042  1.00  0.00           H  
HETATM   64  H11 UNL     1       0.710  -2.650   9.120  1.00  0.00           H  
HETATM   65  H12 UNL     1       2.576  -3.552   7.725  1.00  0.00           H  
HETATM   66  H13 UNL     1       1.287  -2.833   6.713  1.00  0.00           H  
HETATM   67  H14 UNL     1       2.220  -4.965   5.892  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.542  -5.868   7.231  1.00  0.00           H  
HETATM   69  H16 UNL     1      -0.838  -5.080   6.675  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.289  -5.187   4.368  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.788  -5.120   4.127  1.00  0.00           H  
HETATM   72  H19 UNL     1       0.696  -6.058   3.087  1.00  0.00           H  
HETATM   73  H20 UNL     1       0.764  -3.013   3.370  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.605  -3.942   2.062  1.00  0.00           H  
HETATM   75  H22 UNL     1      -0.629  -4.714   1.141  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.286  -2.080   2.441  1.00  0.00           H  
HETATM   77  H24 UNL     1      -2.418  -3.992   0.269  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.234  -3.863   1.266  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.156  -2.235  -1.104  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.067  -3.314  -1.140  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.261  -2.077  -0.157  1.00  0.00           H  
HETATM   82  H29 UNL     1       1.486   0.840  -2.457  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.813   0.316  -0.872  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.724   0.517  -1.842  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.364  -0.197  -0.276  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.741   2.695  -2.343  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.438   2.760  -1.742  1.00  0.00           H  
HETATM   88  H35 UNL     1       3.159   3.891  -1.004  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.106   2.973   1.132  1.00  0.00           H  
HETATM   90  H37 UNL     1       1.202   2.842  -0.456  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.318   1.463   0.670  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.740   2.897   0.484  1.00  0.00           H  
HETATM   93  H40 UNL     1       4.896   1.124   0.264  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.853   1.792   1.578  1.00  0.00           H  
HETATM   95  H42 UNL     1      -2.888  -0.512   1.165  1.00  0.00           H  
HETATM   96  H43 UNL     1      -2.861   1.775   1.024  1.00  0.00           H  
HETATM   97  H44 UNL     1      -4.062   2.110  -0.204  1.00  0.00           H  
HETATM   98  H45 UNL     1      -1.908   3.009  -1.605  1.00  0.00           H  
HETATM   99  H46 UNL     1      -1.115   2.815  -0.036  1.00  0.00           H  
HETATM  100  H47 UNL     1      -1.739   5.105  -0.297  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.652   4.342   1.039  1.00  0.00           H  
HETATM  102  H49 UNL     1      -4.003   5.823   0.041  1.00  0.00           H  
HETATM  103  H50 UNL     1      -5.364   3.840  -1.299  1.00  0.00           H  
HETATM  104  H51 UNL     1      -4.518   6.261  -2.149  1.00  0.00           H  
HETATM  105  H52 UNL     1      -2.400   6.904  -1.308  1.00  0.00           H  
HETATM  106  H53 UNL     1      -4.668   4.075  -3.289  1.00  0.00           H  
HETATM  107  H54 UNL     1      -1.762   4.902  -3.707  1.00  0.00           H  
HETATM  108  H55 UNL     1      -3.705   2.891  -5.216  1.00  0.00           H  
HETATM  109  H56 UNL     1      -0.849   3.752  -5.500  1.00  0.00           H  
HETATM  110  H57 UNL     1      -2.682   1.734  -7.128  1.00  0.00           H  
HETATM  111  H58 UNL     1      -0.721   1.336  -8.454  1.00  0.00           H  
HETATM  112  H59 UNL     1       0.732   3.429  -6.558  1.00  0.00           H  
HETATM  113  H60 UNL     1       1.672   1.850  -8.906  1.00  0.00           H  
HETATM  114  H61 UNL     1       3.574   3.257  -8.713  1.00  0.00           H  
HETATM  115  H62 UNL     1       2.430   4.543  -6.414  1.00  0.00           H  
HETATM  116  H63 UNL     1       4.743   3.080  -6.679  1.00  0.00           H  
HETATM  117  H64 UNL     1       3.369   2.489  -5.748  1.00  0.00           H  
HETATM  118  H65 UNL     1       3.394   0.477  -7.549  1.00  0.00           H  
HETATM  119  H66 UNL     1       4.938   1.217  -8.084  1.00  0.00           H  
HETATM  120  H67 UNL     1       4.391   0.390  -5.212  1.00  0.00           H  
HETATM  121  H68 UNL     1       5.930   1.088  -5.914  1.00  0.00           H  
HETATM  122  H69 UNL     1       4.741  -1.604  -6.780  1.00  0.00           H  
HETATM  123  H70 UNL     1       6.278  -0.815  -7.296  1.00  0.00           H  
HETATM  124  H71 UNL     1       5.643  -1.397  -4.392  1.00  0.00           H  
HETATM  125  H72 UNL     1       7.171  -0.746  -5.107  1.00  0.00           H  
HETATM  126  H73 UNL     1       6.677  -2.419  -5.426  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9    9   69
CONECT    9   10   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   13   75
CONECT   13   14   76
CONECT   14   15   16   77
CONECT   15   78
CONECT   16   17   29   79
CONECT   17   18   80   81
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   22   23
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26   27   28
CONECT   26   86   87   88
CONECT   27   89   90   91
CONECT   28   92   93   94
CONECT   29   30   95
CONECT   30   31   31   32
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36   37  102
CONECT   36  103
CONECT   37   38   39  104
CONECT   38  105
CONECT   39   40   40  106
CONECT   40   41  107
CONECT   41   42   42  108
CONECT   42   43  109
CONECT   43   44   44  110
CONECT   44   45  111
CONECT   45   46   46  112
CONECT   46   47  113
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50  116  117
CONECT   50   51  118  119
CONECT   51   52  120  121
CONECT   52   53  122  123
CONECT   53  124  125  126
END

HMDB0290316
     RDKit          3D
SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
126125  0  0  0  0  0  0  0  0999 V2000
   -2.2006   -3.6166    9.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -4.7355   10.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -4.6788   10.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -4.7226    9.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -3.5840    8.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -3.6964    7.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -4.9528    6.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -5.0521    5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -5.1113    4.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -5.0781    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -3.9174    2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -3.8649    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.9207    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -3.0053    0.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7404   -3.0259    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.9698   -0.2772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0459   -2.2315   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.5369   -2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -1.8489   -2.7738 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5481   -1.3864   -4.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.5382   -2.8700 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8881   -1.0818   -1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    0.2213   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    0.6179   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    1.9273   -0.4295 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3538    2.9266   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    2.3112    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.9402    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.6507    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.5246   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    0.4286   -1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    1.8676   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    2.9779   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    4.3475   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    4.8885   -0.6407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9459    4.1571   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855    5.5394   -2.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5102    6.3128   -2.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    4.5881   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    4.3651   -3.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    3.4087   -5.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    3.1777   -5.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    2.2473   -6.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.0424   -7.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    2.7272   -7.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    2.5312   -8.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.2509   -7.7735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7490    4.5487   -7.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    2.4928   -6.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    1.1284   -7.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.4835   -6.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -0.8914   -6.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792   -1.4106   -5.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -3.8667    8.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -2.6631    9.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -3.3525   10.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  21  -1  25   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₇₃N₂O₉P

Average Molecular Weight

769.014

Monoisotopic Molecular Weight

768.505368937

IUPAC Name

(2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenamido]hexadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenamido]hexadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCC[C@H](O)[C@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC)[C@H](O)\C=C\CC\C=C/CCCCCCC

InChI Identifier

InChI=1S/C41H73N2O9P/c1-6-8-10-11-12-13-14-15-16-20-24-29-38(45)37(35-52-53(49,50)51-34-33-43(3,4)5)42-41(48)32-26-31-40(47)39(46)30-25-21-18-17-19-23-28-36(44)27-22-9-7-2/h14-15,17-19,21,23-25,28-30,36-40,44-47H,6-13,16,20,22,26-27,31-35H2,1-5H3,(H-,42,48,49,50)/b15-14-,19-17-,21-18+,28-23+,29-24+,30-25+/t36-,37-,38+,39-,40-/m0/s1

InChI Key

WBHRFWPFGZHFTE-FAJFQQSLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Phosphocholines

Alternative Parents

Substituents

Phosphocholine
Phosphoethanolamine
Dialkyl phosphate
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
N-acyl-amine
Fatty amide
Tetraalkylammonium salt
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

All cells and tissues (HMDB: HMDB0290316)

Cellular substructure

Cell membrane (PMID: 9009829)
Golgi apparatus membrane (PMID: 11062253)

Organelle

Endoplasmic reticulum (PMID: 9009829)

Source

Endogenous

Endogenous (HMDB: HMDB0290316)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (PMID: 8086039)

Role

Biological role

Nutrient (PMID: 23684760)

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	2.52	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	168.61 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	233.12 m³·mol⁻¹	ChemAxon
Polarizability	89.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	285.956	32859911
AllCCS	[M+H-H2O]+	285.705	32859911
AllCCS	[M+Na]+	286.21	32859911
AllCCS	[M+NH4]+	286.158	32859911
AllCCS	[M-H]-	276.322	32859911
AllCCS	[M+Na-2H]-	281.342	32859911
AllCCS	[M+HCOO]-	286.869	32859911
DeepCCS	[M+H]+	276.815	30932474
DeepCCS	[M-H]-	274.665	30932474
DeepCCS	[M-2H]-	308.404	30932474
DeepCCS	[M+Na]+	282.813	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156997977

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) (HMDB0290316)

MOL for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D MOL for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D SDF for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D-SDF for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

PDB for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D PDB for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

SMILES for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

INCHI for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Structure for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

3D Structure for HMDB0290316 (SM(d16:2(4E,8Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices