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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:46:39 UTC

Update Date

2021-09-26 23:15:09 UTC

HMDB ID

HMDB0258342

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine

Description

[2-({3-hydroxy-2-[(1-hydroxyoctadec-9-en-1-ylidene)amino]octadeca-4,14-dien-1-yl phosphonato}oxy)ethyl]trimethylazanium belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Based on a literature review very few articles have been published on [2-({3-hydroxy-2-[(1-hydroxyoctadec-9-en-1-ylidene)amino]octadeca-4,14-dien-1-yl phosphonato}oxy)ethyl]trimethylazanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(9z-octadecenoyl)-4e,14z-sphingadienine-1-phosphocholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121462D          

 50 49  0  0  0  0            999 V2000
    2.6151    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    6.8724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5072    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    7.4763    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5717    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3348    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  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
 45 44  1  4  0  0  0
 45 46  2  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
 34 50  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END

HMDB0258342
     RDKit          3D
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine
129128  0  0  0  0  0  0  0  0999 V2000
    5.4899   -9.5635   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419   -8.4990   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -7.6294    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -6.5873    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -6.4105    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -5.3326    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -4.3604   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -5.0406   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -4.0156   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -4.7863   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -3.8905   -4.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.8053   -4.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.9695   -5.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.8853   -5.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.3983   -5.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.4741   -4.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    0.8729   -4.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    2.0502   -3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    2.7669   -3.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.9273   -3.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.6896   -3.8375 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8418    2.0064   -4.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    4.3404   -3.9852 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5591    2.2160   -2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.8551   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.1248   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.4664    0.1336 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2024   -0.3023    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.0609    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.8377    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.0406   -3.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    3.2907   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    2.6391   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    4.2687   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    4.7464    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    3.7031    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    4.4103    2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    3.3555    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    3.8836    4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    4.8279    5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.3545    5.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    4.9662    4.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    4.6703    4.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    3.5317    5.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    3.3405    4.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    3.0455    3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.8884    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.7870    4.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.7504    3.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    0.6703    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -9.2167   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661  -10.4432   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -9.8144    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -7.9577   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -8.9627    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -7.2077    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -8.3020    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -5.8970    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -7.1094   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -4.7573    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -5.7890    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -3.5910    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -3.8196   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -5.4746   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -5.8280   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -3.5791   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -3.2449   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -5.2847   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -5.5517   -3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -3.4247   -5.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -4.5323   -5.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -2.0993   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -3.2004   -3.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.5489   -5.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.6340   -6.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -1.1312   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.6768   -5.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    2.3095   -5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0674    1.2065   -4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.2382   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    3.5682   -4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    3.2810   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.4648   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.5778   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.9766   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.3345   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.2977    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -1.2273    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.5726   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -0.0320    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.4214    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -1.1677    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.1634   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.9060    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    2.5729    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    3.6067   -3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    5.1770   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015    3.9504   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    5.4432    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    5.4071    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    3.1233    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    3.0546    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    4.9477    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    5.0730    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    2.6389    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    2.7532    3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    3.0130    5.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494    4.3780    5.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    5.8471    4.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085    5.0414    6.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    3.5128    5.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    5.8306    4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    5.5926    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    4.5939    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.5703    4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.6795    6.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    4.2205    5.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    2.4657    5.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    3.8969    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    2.1235    3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.6280    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    3.8449    3.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    2.0286    5.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    0.7993    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    1.5959    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    2.7301    4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    0.1113    5.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    1.0882    5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.0666    3.8193 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
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 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
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  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
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 31 96  1  0
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 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 50127  1  0
 50128  1  0
 50129  1  0
M  CHG  2  23  -1  27   1
M  END


  Mrv1652309112121462D          

 50 49  0  0  0  0            999 V2000
    2.6151    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    6.8724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5072    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    7.4763    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5717    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3348    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  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
 45 44  1  4  0  0  0
 45 46  2  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
 34 50  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
> <DATABASE_ID>
HMDB0258342

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C=CCCCCCCCCC=CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h11,13,20-21,32,34,39-40,44H,6-10,12,14-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)

> <INCHI_KEY>
YMTVMVYOUDDTQJ-UHFFFAOYSA-N

> <FORMULA>
C41H79N2O6P

> <MOLECULAR_WEIGHT>
727.065

> <EXACT_MASS>
726.56757527

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.66320802858127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-hydroxy-2-(octadec-9-enamido)octadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
7.1413517575282555

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.507093903443899

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8651550352706057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.050204146120286

> <JCHEM_POLAR_SURFACE_AREA>
107.92

> <JCHEM_REFRACTIVITY>
225.37709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-hydroxy-2-(octadec-9-enamido)octadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258342
     RDKit          3D
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine
129128  0  0  0  0  0  0  0  0999 V2000
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    4.4419   -8.4990   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -7.6294    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -6.5873    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -6.4105    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -5.3326    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -4.3604   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -5.0406   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -4.0156   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -4.7863   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -3.8905   -4.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.8053   -4.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.9695   -5.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.8853   -5.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.3983   -5.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.4741   -4.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    0.8729   -4.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    2.0502   -3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    2.7669   -3.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.9273   -3.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.6896   -3.8375 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8418    2.0064   -4.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    4.3404   -3.9852 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5591    2.2160   -2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.8551   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.1248   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.4664    0.1336 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2024   -0.3023    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.0609    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.8377    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.0406   -3.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    3.2907   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    2.6391   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    4.2687   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    4.7464    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    3.7031    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    4.4103    2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    3.3555    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    3.8836    4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    4.8279    5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.3545    5.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    4.9662    4.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    4.6703    4.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    3.5317    5.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    3.3405    4.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    3.0455    3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.8884    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.7870    4.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.7504    3.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    0.6703    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -9.2167   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661  -10.4432   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -9.8144    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -7.9577   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -8.9627    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -7.2077    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -8.3020    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -5.8970    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -7.1094   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -4.7573    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -5.7890    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -3.5910    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -3.8196   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -5.4746   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -5.8280   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -3.5791   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -3.2449   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -5.2847   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -5.5517   -3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -3.4247   -5.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -4.5323   -5.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -2.0993   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -3.2004   -3.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.5489   -5.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.6340   -6.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -1.1312   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.6768   -5.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    2.3095   -5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0674    1.2065   -4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.2382   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    3.5682   -4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    3.2810   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.4648   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.5778   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.9766   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.3345   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.2977    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -1.2273    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.5726   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -0.0320    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.4214    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -1.1677    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.1634   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.9060    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    2.5729    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    3.6067   -3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    5.1770   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015    3.9504   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    5.4432    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    5.4071    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    3.1233    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    3.0546    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    4.9477    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    5.0730    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    2.6389    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    2.7532    3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    3.0130    5.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494    4.3780    5.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    5.8471    4.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085    5.0414    6.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    3.5128    5.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    5.8306    4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    5.5926    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    4.5939    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.5703    4.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.6795    6.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    4.2205    5.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    2.4657    5.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    3.8969    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    2.1235    3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.6280    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    3.8449    3.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    2.0286    5.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    0.7993    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    1.5959    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    2.7301    4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    0.1113    5.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    1.0882    5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.0666    3.8193 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 16 78  1  0
 17 79  1  0
 18 80  1  0
 19 81  1  0
 19 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 28 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 50127  1  0
 50128  1  0
 50129  1  0
M  CHG  2  23  -1  27   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.882  18.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.882  16.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.215  15.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.215  14.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.549  13.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.549  12.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.883  11.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.883   9.748   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.216   8.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.886   8.978   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      22.219   6.668   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.553   8.978   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.887   9.748   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      24.887  11.288   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      26.427  11.288   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      24.887  12.828   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      23.347  11.288   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.577  12.622   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.037  12.622   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      20.267  13.956   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      21.600  14.726   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.933  13.186   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.497  15.289   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.224   6.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.557   7.438   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.891   6.668   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.225   7.438   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.558   6.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.892   7.438   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   21   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   34                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0258342
HETATM    1  C1  UNL     1       5.490  -9.563  -0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.442  -8.499  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.887  -7.629   0.977  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.887  -6.587   1.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.735  -6.410   0.671  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.811  -5.333   1.068  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.519  -4.360  -0.029  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.880  -5.041  -1.221  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.599  -4.016  -2.314  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.045  -4.786  -3.454  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.392  -3.890  -4.619  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.347  -2.805  -4.225  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.639  -1.969  -5.476  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.583  -0.885  -5.094  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.268   0.398  -5.243  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.219   1.474  -4.858  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.490   0.873  -4.877  1.00  0.00           O  
HETATM   18  C17 UNL     1      -2.926   2.050  -3.514  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.577   2.767  -3.537  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.561   1.927  -3.908  1.00  0.00           O  
HETATM   21  P1  UNL     1       0.965   2.690  -3.838  1.00  0.00           P  
HETATM   22  O3  UNL     1       1.842   2.006  -4.855  1.00  0.00           O  
HETATM   23  O4  UNL     1       0.883   4.340  -3.985  1.00  0.00           O1-
HETATM   24  O5  UNL     1       1.559   2.216  -2.279  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.428   0.855  -2.275  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.798   0.125  -1.039  1.00  0.00           C  
HETATM   27  N1  UNL     1       1.058   0.466   0.134  1.00  0.00           N1+
HETATM   28  C21 UNL     1      -0.202  -0.302   0.024  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.696  -0.061   1.321  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.663   1.838   0.255  1.00  0.00           C  
HETATM   31  N2  UNL     1      -3.897   3.041  -3.098  1.00  0.00           N  
HETATM   32  C24 UNL     1      -4.156   3.291  -1.700  1.00  0.00           C  
HETATM   33  O6  UNL     1      -3.490   2.639  -0.886  1.00  0.00           O  
HETATM   34  C25 UNL     1      -5.160   4.269  -1.282  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.138   4.746   0.106  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.245   3.703   1.179  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.269   4.410   2.550  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.285   3.355   3.602  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.359   3.884   4.994  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.309   4.828   5.419  1.00  0.00           C  
HETATM   41  C32 UNL     1      -2.913   4.354   5.380  1.00  0.00           C  
HETATM   42  C33 UNL     1      -2.032   4.966   4.623  1.00  0.00           C  
HETATM   43  C34 UNL     1      -0.613   4.670   4.439  1.00  0.00           C  
HETATM   44  C35 UNL     1      -0.058   3.532   5.218  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.433   3.341   4.971  1.00  0.00           C  
HETATM   46  C37 UNL     1       1.765   3.046   3.538  1.00  0.00           C  
HETATM   47  C38 UNL     1       3.247   2.888   3.311  1.00  0.00           C  
HETATM   48  C39 UNL     1       3.868   1.787   4.105  1.00  0.00           C  
HETATM   49  C40 UNL     1       5.358   1.750   3.774  1.00  0.00           C  
HETATM   50  C41 UNL     1       6.084   0.670   4.524  1.00  0.00           C  
HETATM   51  H1  UNL     1       6.219  -9.217  -1.241  1.00  0.00           H  
HETATM   52  H2  UNL     1       4.966 -10.443  -0.852  1.00  0.00           H  
HETATM   53  H3  UNL     1       6.094  -9.814   0.434  1.00  0.00           H  
HETATM   54  H4  UNL     1       4.272  -7.958  -1.100  1.00  0.00           H  
HETATM   55  H5  UNL     1       3.468  -8.963   0.125  1.00  0.00           H  
HETATM   56  H6  UNL     1       5.894  -7.208   0.807  1.00  0.00           H  
HETATM   57  H7  UNL     1       4.993  -8.302   1.873  1.00  0.00           H  
HETATM   58  H8  UNL     1       4.122  -5.897   2.115  1.00  0.00           H  
HETATM   59  H9  UNL     1       2.509  -7.109  -0.152  1.00  0.00           H  
HETATM   60  H10 UNL     1       2.282  -4.757   1.898  1.00  0.00           H  
HETATM   61  H11 UNL     1       0.841  -5.789   1.411  1.00  0.00           H  
HETATM   62  H12 UNL     1       0.833  -3.591   0.369  1.00  0.00           H  
HETATM   63  H13 UNL     1       2.449  -3.820  -0.314  1.00  0.00           H  
HETATM   64  H14 UNL     1      -0.079  -5.475  -0.893  1.00  0.00           H  
HETATM   65  H15 UNL     1       1.500  -5.828  -1.652  1.00  0.00           H  
HETATM   66  H16 UNL     1       1.563  -3.579  -2.606  1.00  0.00           H  
HETATM   67  H17 UNL     1      -0.128  -3.245  -1.985  1.00  0.00           H  
HETATM   68  H18 UNL     1      -0.979  -5.285  -3.125  1.00  0.00           H  
HETATM   69  H19 UNL     1       0.664  -5.552  -3.819  1.00  0.00           H  
HETATM   70  H20 UNL     1       0.505  -3.425  -5.073  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.901  -4.532  -5.378  1.00  0.00           H  
HETATM   72  H22 UNL     1      -0.857  -2.099  -3.502  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.287  -3.200  -3.792  1.00  0.00           H  
HETATM   74  H24 UNL     1      -0.690  -1.549  -5.847  1.00  0.00           H  
HETATM   75  H25 UNL     1      -2.108  -2.634  -6.230  1.00  0.00           H  
HETATM   76  H26 UNL     1      -3.549  -1.131  -4.685  1.00  0.00           H  
HETATM   77  H27 UNL     1      -1.319   0.677  -5.657  1.00  0.00           H  
HETATM   78  H28 UNL     1      -3.187   2.309  -5.592  1.00  0.00           H  
HETATM   79  H29 UNL     1      -5.067   1.206  -4.169  1.00  0.00           H  
HETATM   80  H30 UNL     1      -2.899   1.238  -2.763  1.00  0.00           H  
HETATM   81  H31 UNL     1      -1.672   3.568  -4.294  1.00  0.00           H  
HETATM   82  H32 UNL     1      -1.400   3.281  -2.558  1.00  0.00           H  
HETATM   83  H33 UNL     1       2.001   0.465  -3.156  1.00  0.00           H  
HETATM   84  H34 UNL     1       0.362   0.578  -2.518  1.00  0.00           H  
HETATM   85  H35 UNL     1       1.737  -0.977  -1.172  1.00  0.00           H  
HETATM   86  H36 UNL     1       2.875   0.335  -0.815  1.00  0.00           H  
HETATM   87  H37 UNL     1      -1.060   0.298   0.388  1.00  0.00           H  
HETATM   88  H38 UNL     1      -0.181  -1.227   0.598  1.00  0.00           H  
HETATM   89  H39 UNL     1      -0.417  -0.573  -1.029  1.00  0.00           H  
HETATM   90  H40 UNL     1       0.953  -0.032   2.173  1.00  0.00           H  
HETATM   91  H41 UNL     1       2.638   0.421   1.578  1.00  0.00           H  
HETATM   92  H42 UNL     1       1.803  -1.168   1.112  1.00  0.00           H  
HETATM   93  H43 UNL     1      -0.010   2.163  -0.569  1.00  0.00           H  
HETATM   94  H44 UNL     1       0.005   1.906   1.170  1.00  0.00           H  
HETATM   95  H45 UNL     1       1.446   2.573   0.366  1.00  0.00           H  
HETATM   96  H46 UNL     1      -4.441   3.607  -3.776  1.00  0.00           H  
HETATM   97  H47 UNL     1      -4.990   5.177  -1.946  1.00  0.00           H  
HETATM   98  H48 UNL     1      -6.201   3.950  -1.550  1.00  0.00           H  
HETATM   99  H49 UNL     1      -4.283   5.443   0.291  1.00  0.00           H  
HETATM  100  H50 UNL     1      -6.045   5.407   0.243  1.00  0.00           H  
HETATM  101  H51 UNL     1      -6.170   3.123   1.022  1.00  0.00           H  
HETATM  102  H52 UNL     1      -4.354   3.055   1.141  1.00  0.00           H  
HETATM  103  H53 UNL     1      -6.245   4.948   2.577  1.00  0.00           H  
HETATM  104  H54 UNL     1      -4.407   5.073   2.565  1.00  0.00           H  
HETATM  105  H55 UNL     1      -4.458   2.639   3.442  1.00  0.00           H  
HETATM  106  H56 UNL     1      -6.225   2.753   3.437  1.00  0.00           H  
HETATM  107  H57 UNL     1      -5.354   3.013   5.689  1.00  0.00           H  
HETATM  108  H58 UNL     1      -6.349   4.378   5.121  1.00  0.00           H  
HETATM  109  H59 UNL     1      -4.414   5.847   4.961  1.00  0.00           H  
HETATM  110  H60 UNL     1      -4.509   5.041   6.518  1.00  0.00           H  
HETATM  111  H61 UNL     1      -2.619   3.513   5.971  1.00  0.00           H  
HETATM  112  H62 UNL     1      -2.412   5.831   4.037  1.00  0.00           H  
HETATM  113  H63 UNL     1      -0.047   5.593   4.766  1.00  0.00           H  
HETATM  114  H64 UNL     1      -0.357   4.594   3.344  1.00  0.00           H  
HETATM  115  H65 UNL     1      -0.531   2.570   4.917  1.00  0.00           H  
HETATM  116  H66 UNL     1      -0.229   3.679   6.301  1.00  0.00           H  
HETATM  117  H67 UNL     1       2.009   4.221   5.349  1.00  0.00           H  
HETATM  118  H68 UNL     1       1.742   2.466   5.579  1.00  0.00           H  
HETATM  119  H69 UNL     1       1.451   3.897   2.876  1.00  0.00           H  
HETATM  120  H70 UNL     1       1.266   2.123   3.179  1.00  0.00           H  
HETATM  121  H71 UNL     1       3.393   2.628   2.228  1.00  0.00           H  
HETATM  122  H72 UNL     1       3.782   3.845   3.503  1.00  0.00           H  
HETATM  123  H73 UNL     1       3.749   2.029   5.179  1.00  0.00           H  
HETATM  124  H74 UNL     1       3.459   0.799   3.844  1.00  0.00           H  
HETATM  125  H75 UNL     1       5.504   1.596   2.672  1.00  0.00           H  
HETATM  126  H76 UNL     1       5.829   2.730   4.008  1.00  0.00           H  
HETATM  127  H77 UNL     1       5.411   0.111   5.179  1.00  0.00           H  
HETATM  128  H78 UNL     1       6.949   1.088   5.111  1.00  0.00           H  
HETATM  129  H79 UNL     1       6.556  -0.067   3.819  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5    5   58
CONECT    5    6   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   15   76
CONECT   15   16   77
CONECT   16   17   18   78
CONECT   17   79
CONECT   18   19   31   80
CONECT   19   20   81   82
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   29   30
CONECT   28   87   88   89
CONECT   29   90   91   92
CONECT   30   93   94   95
CONECT   31   32   96
CONECT   32   33   33   34
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42   42  111
CONECT   42   43  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50  127  128  129
END

HMDB0258342
     RDKit          3D
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine
129128  0  0  0  0  0  0  0  0999 V2000
    5.4899   -9.5635   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419   -8.4990   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -7.6294    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -6.5873    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -6.4105    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -5.3326    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -4.3604   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -5.0406   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -4.0156   -2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -4.7863   -3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -3.8905   -4.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.8053   -4.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.9695   -5.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.8853   -5.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.3983   -5.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.4741   -4.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    0.8729   -4.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    2.0502   -3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    2.7669   -3.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.9273   -3.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.6896   -3.8375 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8418    2.0064   -4.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    4.3404   -3.9852 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5591    2.2160   -2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.8551   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.1248   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.4664    0.1336 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2024   -0.3023    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.0609    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.8377    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    3.0406   -3.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    3.2907   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    2.6391   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598    4.2687   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    4.7464    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    3.7031    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    4.4103    2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855    3.3555    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    3.8836    4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    4.8279    5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.3545    5.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    4.9662    4.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    4.6703    4.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    3.5317    5.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    3.3405    4.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    3.0455    3.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.8884    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.7870    4.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.7504    3.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    0.6703    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -9.2167   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661  -10.4432   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -9.8144    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -7.9577   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -8.9627    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -7.2077    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -8.3020    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -5.8970    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -7.1094   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -4.7573    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -5.7890    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -3.5910    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -3.8196   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -5.4746   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -5.8280   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -3.5791   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -3.2449   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -5.2847   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -5.5517   -3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -3.4247   -5.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -4.5323   -5.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -2.0993   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -3.2004   -3.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.5489   -5.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.6340   -6.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -1.1312   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.6768   -5.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    2.3095   -5.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5041    1.5959    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    2.7301    4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9491    1.0882    5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.0666    3.8193 H   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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₇₉N₂O₆P

Average Molecular Weight

727.065

Monoisotopic Molecular Weight

726.56757527

IUPAC Name

(2-{[3-hydroxy-2-(octadec-9-enamido)octadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[3-hydroxy-2-(octadec-9-enamido)octadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C=CCCCCCCCCC=CCCC

InChI Identifier

InChI=1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h11,13,20-21,32,34,39-40,44H,6-10,12,14-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)

InChI Key

YMTVMVYOUDDTQJ-UHFFFAOYSA-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
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

Physiological effect

Health effect

Diabetic heart disease (PMID: 17487985)
Aging (PMID: 1629722)
Non-alcoholic fatty liver disease (PMID: 17900521)
Barth syndrome (PMID: 17082194)
Tangier disease (PMID: 11111099)

Disposition

Biological location

Cellular substructure

Organelle

Mitochondria

Inner mitochondrial membrane (PMID: 31315173)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (PMID: 19368971)

Biochemical pathway

Signaling pathway

Apoptosis (PMID: 19368971)

Biochemical process

Proton trap for oxidative phosphorylation (PMID: 12297275)

Role

Biological role

Molecular messenger

Apoptosis (PMID: 19368971)

Stabilizing agent

Stabilizing cytochrome oxidase (PMID: 10413476)
Stabilizing mitochondrial structure (PMID: 10413476;)
Proton trap for oxidative phosphorylation (PMID: 12297275)

Transporter

Cholesterol translocation (PMID: 11111099)

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	5.33	ALOGPS
logP	7.14	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.92 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	225.38 m³·mol⁻¹	ChemAxon
Polarizability	91.66 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
DeepCCS	[M+H]+	277.133	30932474
DeepCCS	[M-H]-	274.976	30932474
DeepCCS	[M-2H]-	308.688	30932474
DeepCCS	[M+Na]+	284.449	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine	CCCCCCCCC=CCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C=CCCCCCCCCC=CCCC	4903.7	Standard polar	33892256
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine	CCCCCCCCC=CCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C=CCCCCCCCCC=CCCC	3998.6	Standard non polar	33892256
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine	CCCCCCCCC=CCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C=CCCCCCCCCC=CCCC	4968.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine,2TMS,isomer #1	CCCC=CCCCCCCCCC=CC(O[Si](C)(C)C)C(COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCCCCCCC=CCCCCCCCC)[Si](C)(C)C	4943.7	Semi standard non polar	33892256
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine,2TMS,isomer #1	CCCC=CCCCCCCCCC=CC(O[Si](C)(C)C)C(COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCCCCCCC=CCCCCCCCC)[Si](C)(C)C	4610.2	Standard non polar	33892256
N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine,2TMS,isomer #1	CCCC=CCCCCCCCCC=CC(O[Si](C)(C)C)C(COP(=O)([O-])OCC[N+](C)(C)C)N(C(=O)CCCCCCCC=CCCCCCCCC)[Si](C)(C)C	5257.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine (HMDB0258342)

MOL for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

3D MOL for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

3D SDF for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

3D-SDF for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

PDB for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

3D PDB for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

SMILES for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

INCHI for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

Structure for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

3D Structure for HMDB0258342 (N-(9Z-Octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra