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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:46:22 UTC

Update Date

2021-09-26 23:15:09 UTC

HMDB ID

HMDB0258339

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

Description

[2-({3-hydroxy-2-[(1-hydroxytetracosa-5,8,11,14-tetraen-1-ylidene)amino]octadecyl phosphonato}oxy)ethyl]trimethylazanium belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Based on a literature review very few articles have been published on [2-({3-hydroxy-2-[(1-hydroxytetracosa-5,8,11,14-tetraen-1-ylidene)amino]octadecyl phosphonato}oxy)ethyl]trimethylazanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s,3r)-3-hydroxy-2-[[(5e,8e,11e,14e)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate 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          

 56 55  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315    9.6197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.8065   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   12.0947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.6480   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  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
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 16 56  1  0  0  0  0
M  CHG  2  22  -1  26   1
M  END

HMDB0258339
     RDKit          3D
[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]o...
145144  0  0  0  0  0  0  0  0999 V2000
    2.1259    4.4312    4.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    3.9660    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    5.1279    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    6.0348    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    5.3078    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    6.2665    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    5.6037    3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    5.0844    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    4.3977    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590    3.8462    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    3.9381   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    3.3254   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    2.3450   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    2.3364   -3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.2689   -4.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    1.7960   -4.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    1.4616   -5.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.8357   -6.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    2.7999   -6.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    2.5583   -5.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    3.5382   -5.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    3.2272   -4.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    1.8954   -3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    1.7333   -2.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    2.8374   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    0.4925   -1.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    0.5031   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    0.7095    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -0.2855    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -0.1329    1.1317 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7141   -0.5223    2.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    1.4532    1.2188 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1632   -1.2016    0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.8201   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.7679   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -3.4517   -2.1721 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7115   -3.2732   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -3.0392   -2.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -4.8995   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.6423    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491   -0.8229   -0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.9253    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135   -3.0019    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -4.3351    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -4.2267    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -5.5378    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -5.4089    3.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -4.4358    2.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -4.2484    3.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -5.4489    4.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -6.1388    3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -5.2906    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -6.1152    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -5.3095    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -4.0528    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -3.3192   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    3.5981    5.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    5.2684    4.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    4.6481    5.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    3.3229    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    3.3464    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    4.6838    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    5.6900    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    6.8613    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    6.4583    3.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    4.9173    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    4.5333    3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    6.6412    4.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    7.1024    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    4.8257    4.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    6.3847    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    5.9921    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    4.4327    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    3.6036    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    5.1534    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    3.2901    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    4.4505   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    2.8649   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    4.1669   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    1.5308   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    3.1013   -4.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    0.5613   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    0.6494   -4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    2.4477   -4.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.7788   -6.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.9123   -7.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    2.1929   -7.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    3.8181   -5.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    1.5411   -6.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    3.6478   -6.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    4.5609   -5.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    3.3595   -3.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    4.0267   -3.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    1.0560   -4.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    1.8730   -4.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.3774   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    1.4539   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    0.7774    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    1.6824    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -2.4526   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.0757   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -2.1930   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -3.5561   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.6199   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -2.7047   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -4.2329   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -3.6916   -3.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -2.0000   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -3.2668   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -5.1953   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -5.2341   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -5.4392   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -0.3198    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085   -0.6952   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -2.2456   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.8525    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4787   -2.6774    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -3.1633   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -4.7180   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -5.0257    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -3.5033    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -3.8492    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -5.8769    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -6.3483    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -5.0562    4.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -6.4100    3.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -3.4246    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -4.6456    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -3.8624    4.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -3.4548    3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -5.1373    5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -6.1745    4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -6.9697    3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -6.6632    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -4.5057    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -4.8342    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361   -7.0842    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -6.3002    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -5.9431    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -5.0906    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -3.3330    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -4.3244   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -3.3297   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -3.7899   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097   -2.2566   -0.0475 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  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 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
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  6 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 26 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 34100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 37104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 39112  1  0
 40113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 50131  1  0
 50132  1  0
 51133  1  0
 51134  1  0
 52135  1  0
 52136  1  0
 53137  1  0
 53138  1  0
 54139  1  0
 54140  1  0
 55141  1  0
 55142  1  0
 56143  1  0
 56144  1  0
 56145  1  0
M  CHG  2  32  -1  36   1
M  END


  Mrv1652309112121462D          

 56 55  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315    9.6197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.8065   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   12.0947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.6480   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2381    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6670   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  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
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 16 56  1  0  0  0  0
M  CHG  2  22  -1  26   1
M  END
> <DATABASE_ID>
HMDB0258339

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h21-22,24-25,27,29,33,35,45-46,50H,6-20,23,26,28,30-32,34,36-44H2,1-5H3,(H-,48,51,52,53)

> <INCHI_KEY>
VWDLYHCCZHIEEU-UHFFFAOYSA-N

> <FORMULA>
C47H89N2O6P

> <MOLECULAR_WEIGHT>
809.211

> <EXACT_MASS>
808.645825592

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
101.67049574371458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-hydroxy-2-(tetracosa-5,8,11,14-tetraenamido)octadecyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
9.29093463086159

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.66220422459546

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8652682455614897

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0497521176281515

> <JCHEM_POLAR_SURFACE_AREA>
107.92

> <JCHEM_REFRACTIVITY>
254.2537

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-hydroxy-2-(tetracosa-5,8,11,14-tetraenamido)octadecyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258339
     RDKit          3D
[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]o...
145144  0  0  0  0  0  0  0  0999 V2000
    2.1259    4.4312    4.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    3.9660    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    5.1279    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    6.0348    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    5.3078    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    6.2665    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    5.6037    3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    5.0844    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    4.3977    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590    3.8462    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    3.9381   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    3.3254   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    2.3450   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    2.3364   -3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.2689   -4.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    1.7960   -4.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  32  -1  36   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      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.105  15.647   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      44.439  16.417   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      44.439  17.957   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      42.899  17.957   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      45.979  17.957   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      44.439  19.497   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      45.773  20.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.773  21.807   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      47.106  22.577   0.000  0.00  0.00           N+1
HETATM   27  C   UNK     0      47.876  21.243   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.336  23.910   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.440  23.347   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      44.439  13.337   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      45.773  15.647   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      55.108  11.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.442  11.027   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.776  11.797   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      59.109  11.027   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      60.443  11.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      61.777  11.027   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      61.777   9.487   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      63.110   8.717   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      63.110   7.177   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      64.444   6.407   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      64.444   4.867   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      65.778   4.097   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      65.778   2.557   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      67.111   1.787   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      67.111   0.247   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      68.445  -0.523   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      41.772  11.797   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   56                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   17   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   16                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0258339
HETATM    1  C1  UNL     1       2.126   4.431   4.791  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.852   3.966   3.384  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.707   5.128   2.421  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.571   6.035   2.805  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.758   5.308   2.804  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.868   6.267   3.208  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.200   5.604   3.228  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.612   5.084   1.864  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.935   4.398   1.975  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.459   3.846   0.707  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.895   3.938  -0.477  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.533   3.325  -1.698  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.649   2.345  -2.342  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.236   2.336  -3.602  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.331   1.269  -4.084  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.065   1.796  -4.693  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.732   1.462  -5.925  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.581   1.836  -6.728  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.375   2.800  -6.182  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.630   2.558  -5.910  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.583   3.538  -5.371  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.107   3.227  -4.006  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.764   1.895  -3.843  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.227   1.733  -2.417  1.00  0.00           C  
HETATM   25  O1  UNL     1       4.348   2.837  -1.777  1.00  0.00           O  
HETATM   26  N1  UNL     1       4.502   0.493  -1.809  1.00  0.00           N  
HETATM   27  C25 UNL     1       4.931   0.503  -0.438  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.661   0.710   0.435  1.00  0.00           C  
HETATM   29  O2  UNL     1       2.731  -0.285   0.217  1.00  0.00           O  
HETATM   30  P1  UNL     1       1.355  -0.133   1.132  1.00  0.00           P  
HETATM   31  O3  UNL     1       1.714  -0.522   2.564  1.00  0.00           O  
HETATM   32  O4  UNL     1       0.783   1.453   1.219  1.00  0.00           O1-
HETATM   33  O5  UNL     1       0.163  -1.202   0.629  1.00  0.00           O  
HETATM   34  C27 UNL     1       0.426  -1.820  -0.567  1.00  0.00           C  
HETATM   35  C28 UNL     1      -0.699  -2.768  -0.938  1.00  0.00           C  
HETATM   36  N2  UNL     1      -0.498  -3.452  -2.172  1.00  0.00           N1+
HETATM   37  C29 UNL     1      -1.712  -3.273  -2.976  1.00  0.00           C  
HETATM   38  C30 UNL     1       0.669  -3.039  -2.917  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.367  -4.900  -1.967  1.00  0.00           C  
HETATM   40  C32 UNL     1       5.720  -0.642   0.040  1.00  0.00           C  
HETATM   41  O6  UNL     1       6.849  -0.823  -0.727  1.00  0.00           O  
HETATM   42  C33 UNL     1       4.971  -1.925   0.202  1.00  0.00           C  
HETATM   43  C34 UNL     1       5.913  -3.002   0.693  1.00  0.00           C  
HETATM   44  C35 UNL     1       5.213  -4.335   0.920  1.00  0.00           C  
HETATM   45  C36 UNL     1       4.122  -4.227   1.963  1.00  0.00           C  
HETATM   46  C37 UNL     1       3.425  -5.538   2.232  1.00  0.00           C  
HETATM   47  C38 UNL     1       2.367  -5.409   3.298  1.00  0.00           C  
HETATM   48  C39 UNL     1       1.327  -4.436   2.894  1.00  0.00           C  
HETATM   49  C40 UNL     1       0.241  -4.248   3.919  1.00  0.00           C  
HETATM   50  C41 UNL     1      -0.529  -5.449   4.277  1.00  0.00           C  
HETATM   51  C42 UNL     1      -1.306  -6.139   3.231  1.00  0.00           C  
HETATM   52  C43 UNL     1      -2.383  -5.291   2.596  1.00  0.00           C  
HETATM   53  C44 UNL     1      -3.116  -6.115   1.542  1.00  0.00           C  
HETATM   54  C45 UNL     1      -4.225  -5.310   0.918  1.00  0.00           C  
HETATM   55  C46 UNL     1      -3.762  -4.053   0.235  1.00  0.00           C  
HETATM   56  C47 UNL     1      -4.928  -3.319  -0.373  1.00  0.00           C  
HETATM   57  H1  UNL     1       2.639   3.598   5.324  1.00  0.00           H  
HETATM   58  H2  UNL     1       2.849   5.268   4.755  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.205   4.648   5.337  1.00  0.00           H  
HETATM   60  H4  UNL     1       0.968   3.323   3.313  1.00  0.00           H  
HETATM   61  H5  UNL     1       2.719   3.346   3.083  1.00  0.00           H  
HETATM   62  H6  UNL     1       1.530   4.684   1.419  1.00  0.00           H  
HETATM   63  H7  UNL     1       2.655   5.690   2.475  1.00  0.00           H  
HETATM   64  H8  UNL     1       0.510   6.861   2.092  1.00  0.00           H  
HETATM   65  H9  UNL     1       0.794   6.458   3.810  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.994   4.917   1.818  1.00  0.00           H  
HETATM   67  H11 UNL     1      -0.697   4.533   3.603  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.585   6.641   4.214  1.00  0.00           H  
HETATM   69  H13 UNL     1      -1.929   7.102   2.466  1.00  0.00           H  
HETATM   70  H14 UNL     1      -3.299   4.826   4.012  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.948   6.385   3.509  1.00  0.00           H  
HETATM   72  H16 UNL     1      -3.754   5.992   1.236  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.883   4.433   1.383  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.935   3.604   2.772  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.694   5.153   2.323  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.427   3.290   0.713  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.966   4.450  -0.597  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.504   2.865  -1.370  1.00  0.00           H  
HETATM   79  H23 UNL     1      -5.829   4.167  -2.352  1.00  0.00           H  
HETATM   80  H24 UNL     1      -4.295   1.531  -1.689  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.555   3.101  -4.278  1.00  0.00           H  
HETATM   82  H26 UNL     1      -3.044   0.561  -3.280  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.854   0.649  -4.860  1.00  0.00           H  
HETATM   84  H28 UNL     1      -1.439   2.448  -4.110  1.00  0.00           H  
HETATM   85  H29 UNL     1      -2.464   0.779  -6.420  1.00  0.00           H  
HETATM   86  H30 UNL     1       0.013   0.912  -7.035  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.980   2.193  -7.733  1.00  0.00           H  
HETATM   88  H32 UNL     1       0.015   3.818  -5.979  1.00  0.00           H  
HETATM   89  H33 UNL     1       1.986   1.541  -6.104  1.00  0.00           H  
HETATM   90  H34 UNL     1       3.463   3.648  -6.048  1.00  0.00           H  
HETATM   91  H35 UNL     1       2.099   4.561  -5.365  1.00  0.00           H  
HETATM   92  H36 UNL     1       2.251   3.360  -3.299  1.00  0.00           H  
HETATM   93  H37 UNL     1       3.855   4.027  -3.716  1.00  0.00           H  
HETATM   94  H38 UNL     1       3.127   1.056  -4.122  1.00  0.00           H  
HETATM   95  H39 UNL     1       4.680   1.873  -4.459  1.00  0.00           H  
HETATM   96  H40 UNL     1       4.397  -0.377  -2.340  1.00  0.00           H  
HETATM   97  H41 UNL     1       5.475   1.454  -0.259  1.00  0.00           H  
HETATM   98  H42 UNL     1       4.021   0.777   1.470  1.00  0.00           H  
HETATM   99  H43 UNL     1       3.259   1.682   0.133  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.330  -2.453  -0.424  1.00  0.00           H  
HETATM  101  H45 UNL     1       0.520  -1.076  -1.354  1.00  0.00           H  
HETATM  102  H46 UNL     1      -1.651  -2.193  -0.885  1.00  0.00           H  
HETATM  103  H47 UNL     1      -0.824  -3.556  -0.140  1.00  0.00           H  
HETATM  104  H48 UNL     1      -1.424  -2.620  -3.838  1.00  0.00           H  
HETATM  105  H49 UNL     1      -2.478  -2.705  -2.417  1.00  0.00           H  
HETATM  106  H50 UNL     1      -2.135  -4.233  -3.314  1.00  0.00           H  
HETATM  107  H51 UNL     1       0.682  -3.692  -3.828  1.00  0.00           H  
HETATM  108  H52 UNL     1       0.551  -2.000  -3.245  1.00  0.00           H  
HETATM  109  H53 UNL     1       1.566  -3.267  -2.345  1.00  0.00           H  
HETATM  110  H54 UNL     1      -0.682  -5.195  -0.962  1.00  0.00           H  
HETATM  111  H55 UNL     1       0.691  -5.234  -2.138  1.00  0.00           H  
HETATM  112  H56 UNL     1      -1.017  -5.439  -2.688  1.00  0.00           H  
HETATM  113  H57 UNL     1       6.133  -0.320   1.060  1.00  0.00           H  
HETATM  114  H58 UNL     1       7.708  -0.695  -0.238  1.00  0.00           H  
HETATM  115  H59 UNL     1       4.485  -2.246  -0.720  1.00  0.00           H  
HETATM  116  H60 UNL     1       4.184  -1.852   0.991  1.00  0.00           H  
HETATM  117  H61 UNL     1       6.479  -2.677   1.595  1.00  0.00           H  
HETATM  118  H62 UNL     1       6.680  -3.163  -0.087  1.00  0.00           H  
HETATM  119  H63 UNL     1       4.830  -4.718  -0.031  1.00  0.00           H  
HETATM  120  H64 UNL     1       5.991  -5.026   1.319  1.00  0.00           H  
HETATM  121  H65 UNL     1       3.358  -3.503   1.591  1.00  0.00           H  
HETATM  122  H66 UNL     1       4.532  -3.849   2.906  1.00  0.00           H  
HETATM  123  H67 UNL     1       2.937  -5.877   1.278  1.00  0.00           H  
HETATM  124  H68 UNL     1       4.150  -6.348   2.476  1.00  0.00           H  
HETATM  125  H69 UNL     1       2.917  -5.056   4.217  1.00  0.00           H  
HETATM  126  H70 UNL     1       1.988  -6.410   3.563  1.00  0.00           H  
HETATM  127  H71 UNL     1       1.822  -3.425   2.825  1.00  0.00           H  
HETATM  128  H72 UNL     1       0.960  -4.646   1.871  1.00  0.00           H  
HETATM  129  H73 UNL     1       0.718  -3.862   4.839  1.00  0.00           H  
HETATM  130  H74 UNL     1      -0.445  -3.455   3.573  1.00  0.00           H  
HETATM  131  H75 UNL     1      -1.261  -5.137   5.084  1.00  0.00           H  
HETATM  132  H76 UNL     1       0.129  -6.175   4.806  1.00  0.00           H  
HETATM  133  H77 UNL     1      -1.876  -6.970   3.752  1.00  0.00           H  
HETATM  134  H78 UNL     1      -0.724  -6.663   2.451  1.00  0.00           H  
HETATM  135  H79 UNL     1      -1.829  -4.506   2.004  1.00  0.00           H  
HETATM  136  H80 UNL     1      -3.072  -4.834   3.315  1.00  0.00           H  
HETATM  137  H81 UNL     1      -3.436  -7.084   1.913  1.00  0.00           H  
HETATM  138  H82 UNL     1      -2.361  -6.300   0.725  1.00  0.00           H  
HETATM  139  H83 UNL     1      -4.703  -5.943   0.115  1.00  0.00           H  
HETATM  140  H84 UNL     1      -4.963  -5.091   1.732  1.00  0.00           H  
HETATM  141  H85 UNL     1      -3.266  -3.333   0.928  1.00  0.00           H  
HETATM  142  H86 UNL     1      -3.092  -4.324  -0.614  1.00  0.00           H  
HETATM  143  H87 UNL     1      -4.892  -3.330  -1.501  1.00  0.00           H  
HETATM  144  H88 UNL     1      -5.895  -3.790  -0.096  1.00  0.00           H  
HETATM  145  H89 UNL     1      -5.010  -2.257  -0.047  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8   70   71
CONECT    8    9   72   73
CONECT    9   10   74   75
CONECT   10   11   11   76
CONECT   11   12   77
CONECT   12   13   78   79
CONECT   13   14   14   80
CONECT   14   15   81
CONECT   15   16   82   83
CONECT   16   17   17   84
CONECT   17   18   85
CONECT   18   19   86   87
CONECT   19   20   20   88
CONECT   20   21   89
CONECT   21   22   90   91
CONECT   22   23   92   93
CONECT   23   24   94   95
CONECT   24   25   25   26
CONECT   26   27   96
CONECT   27   28   40   97
CONECT   28   29   98   99
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   33   34
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37   38   39
CONECT   37  104  105  106
CONECT   38  107  108  109
CONECT   39  110  111  112
CONECT   40   41   42  113
CONECT   41  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53  135  136
CONECT   53   54  137  138
CONECT   54   55  139  140
CONECT   55   56  141  142
CONECT   56  143  144  145
END

HMDB0258339
     RDKit          3D
[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]o...
145144  0  0  0  0  0  0  0  0999 V2000
    2.1259    4.4312    4.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    3.9660    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    5.1279    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    6.0348    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    5.3078    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    6.2665    3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    5.6037    3.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    5.0844    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347    4.3977    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590    3.8462    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0654    1.7960   -4.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7645    1.8954   -3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9307    0.5031   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7310   -0.2855    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -0.1329    1.1317 P   0  0  0  0  0  5  0  0  0  0  0  0
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    0.7831    1.4532    1.2188 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1632   -1.2016    0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.8201   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.7679   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -3.4517   -2.1721 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7115   -3.2732   -2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -3.0392   -2.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -4.8995   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.6423    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491   -0.8229   -0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2127   -4.3351    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  32  -1  36   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator

Chemical Formula

C₄₇H₈₉N₂O₆P

Average Molecular Weight

809.211

Monoisotopic Molecular Weight

808.645825592

IUPAC Name

(2-{[3-hydroxy-2-(tetracosa-5,8,11,14-tetraenamido)octadecyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[3-hydroxy-2-(tetracosa-5,8,11,14-tetraenamido)octadecyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h21-22,24-25,27,29,33,35,45-46,50H,6-20,23,26,28,30-32,34,36-44H2,1-5H3,(H-,48,51,52,53)

InChI Key

VWDLYHCCZHIEEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Phosphocholine
Phosphoethanolamine
Dialkyl phosphate
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
N-acyl-amine
Fatty amide
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	6.27	ALOGPS
logP	9.29	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-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	41	ChemAxon
Refractivity	254.25 m³·mol⁻¹	ChemAxon
Polarizability	101.67 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]+	289.455	30932474
DeepCCS	[M-H]-	287.631	30932474
DeepCCS	[M-2H]-	320.873	30932474
DeepCCS	[M+Na]+	295.061	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCCCCCC	5427.4	Standard polar	33892256
[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCCCCCC	4578.2	Standard non polar	33892256
[(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCCCCCC	5551.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate GC-MS (TMS_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 [(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (HMDB0258339)

MOL for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D MOL for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D SDF for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D-SDF for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

PDB for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D PDB for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

SMILES for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

INCHI for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

Structure for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

3D Structure for HMDB0258339 ([(2S,3R)-3-Hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra