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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:17:03 UTC

Update Date

2021-09-26 23:11:24 UTC

HMDB ID

HMDB0256030

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate

Description

(2-aminoethoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine. Based on a literature review very few articles have been published on (2-aminoethoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 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

  Mrv0541 08141218032D          

 30 29  0  0  0  0            999 V2000
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -5.4138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END

HMDB0256030
     RDKit          3D
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.8963    2.2506    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    1.8245    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    2.7425   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    2.8035    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    1.6289    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.8137    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.0977   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.6727   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -1.8129   -1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.8419   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.3785   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.6032    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -3.0435    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.3036    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.6135   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -2.8821   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.6146    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -2.3446   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1303   -2.5826   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -2.0595    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -2.3385    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -0.5571    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -0.3184    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.3231    0.4663 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7172    1.6058   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.7500    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    2.2870    0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788    2.7907   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    3.6361   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5675    2.8463   -0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    3.1666    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5385    1.4016    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    2.4094    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870    0.7994    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.9286   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6151    3.7979   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447    2.7741   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    3.3621    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    3.5934    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    1.8837    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    0.8743    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.4077   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.0038    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.6039   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8358   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.1432   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.9446   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.6971   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -2.3119   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.4118   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.9551   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.2360    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -1.8080    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -1.1978    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.9753   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -3.6331    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -3.4497   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -3.0853    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -4.4064    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.5137   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -2.9754   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -3.6521   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7341   -1.9713   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850   -2.5754    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3331   -2.0705   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452   -0.0114   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -0.2474    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    2.0373    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    3.4978   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    2.0539   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    4.4683   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6940    4.1029   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436    1.8282   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799    2.9380    0.7008 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END

  Mrv0541 08141218032D          

 30 29  0  0  0  0            999 V2000
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -5.4138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256030

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)

> <INCHI_KEY>
YVYMBNSKXOXSKW-UHFFFAOYSA-N

> <FORMULA>
C21H44NO7P

> <MOLECULAR_WEIGHT>
453.5503

> <EXACT_MASS>
453.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.73899883522762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.529861426475665

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
117.41249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-(hexadecanoyloxy)-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256030
     RDKit          3D
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.8963    2.2506    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    1.8245    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    2.7425   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    2.8035    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    1.6289    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.8137    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.0977   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.6727   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -1.8129   -1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.8419   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.3785   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.6032    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -3.0435    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.3036    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.6135   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -2.8821   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.6146    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -2.3446   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1303   -2.5826   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -2.0595    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -2.3385    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -0.5571    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -0.3184    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.3231    0.4663 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7172    1.6058   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.7500    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    2.2870    0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788    2.7907   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    3.6361   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5675    2.8463   -0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    3.1666    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5385    1.4016    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    2.4094    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870    0.7994    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.9286   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6151    3.7979   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447    2.7741   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    3.3621    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    3.5934    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    1.8837    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    0.8743    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.4077   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.0038    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.6039   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8358   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.1432   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.9446   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.6971   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -2.3119   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.4118   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.9551   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.2360    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -1.8080    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -1.1978    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.9753   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -3.6331    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -3.4497   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -3.0853    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -4.4064    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.5137   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -2.9754   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -3.6521   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7341   -1.9713   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850   -2.5754    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3331   -2.0705   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452   -0.0114   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -0.2474    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    2.0373    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    3.4978   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    2.0539   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    4.4683   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6940    4.1029   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436    1.8282   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799    2.9380    0.7008 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+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   21                                                       
CONECT   16   17   22                                                       
CONECT   17   16   28                                                       
CONECT   18   20   27                                                       
CONECT   19   20   29                                                       
CONECT   20   18   19   23                                                  
CONECT   21   15   24   27                                                  
CONECT   22   16                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25   30                                                            
CONECT   26   30                                                            
CONECT   27   18   21                                                       
CONECT   28   17   30                                                       
CONECT   29   19   30                                                       
CONECT   30   25   26   28   29                                             
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0256030
HETATM    1  C1  UNL     1       8.896   2.251   1.399  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.244   1.825   0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.092   2.742  -0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.004   2.803   0.733  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.266   1.629   1.174  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.473   0.814   0.200  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.205   0.098  -0.850  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.575  -0.673  -1.916  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.697  -1.813  -1.802  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.318  -1.842  -1.373  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.878  -1.378  -0.066  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.363  -1.603   0.186  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.024  -3.043   0.125  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.450  -3.304   0.406  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.337  -2.614  -0.581  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.787  -2.882  -0.291  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.032  -3.615   0.700  1.00  0.00           O  
HETATM   18  O2  UNL     1      -4.767  -2.345  -1.080  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.130  -2.583  -0.823  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.511  -2.060   0.542  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.887  -2.339   0.706  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.289  -0.557   0.593  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.939  -0.318   0.429  1.00  0.00           O  
HETATM   24  P1  UNL     1      -4.562   1.323   0.466  1.00  0.00           P  
HETATM   25  O5  UNL     1      -3.717   1.606  -0.774  1.00  0.00           O  
HETATM   26  O6  UNL     1      -3.639   1.750   1.801  1.00  0.00           O  
HETATM   27  O7  UNL     1      -5.939   2.287   0.390  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.179   2.791  -0.866  1.00  0.00           C  
HETATM   29  C21 UNL     1      -7.454   3.636  -0.759  1.00  0.00           C  
HETATM   30  N1  UNL     1      -8.567   2.846  -0.325  1.00  0.00           N  
HETATM   31  H1  UNL     1       9.529   3.167   1.238  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.539   1.402   1.722  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.162   2.409   2.210  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.887   0.799   0.219  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.010   1.929  -0.695  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.615   3.798  -0.148  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.845   2.774  -1.320  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.447   3.362   1.646  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.275   3.593   0.356  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.603   1.884   2.080  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.015   0.874   1.617  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.602   1.408  -0.178  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.017  -0.004   0.893  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.997  -0.604  -0.322  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.963   0.836  -1.306  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.048   0.143  -2.599  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.477  -0.945  -2.631  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.285  -2.697  -1.273  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.731  -2.312  -2.879  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.634  -1.412  -2.205  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.966  -2.955  -1.447  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.945  -0.236   0.023  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.449  -1.808   0.752  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.165  -1.198   1.195  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.185  -0.975  -0.537  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.600  -3.633   0.853  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.194  -3.450  -0.897  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.724  -3.085   1.458  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.589  -4.406   0.273  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.141  -1.514  -0.551  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.165  -2.975  -1.604  1.00  0.00           H  
HETATM   62  H32 UNL     1      -6.380  -3.652  -0.940  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.734  -1.971  -1.557  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.985  -2.575   1.357  1.00  0.00           H  
HETATM   65  H35 UNL     1      -8.333  -2.071  -0.136  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.945  -0.011  -0.081  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.567  -0.247   1.636  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.262   2.037   2.530  1.00  0.00           H  
HETATM   69  H39 UNL     1      -5.350   3.498  -1.144  1.00  0.00           H  
HETATM   70  H40 UNL     1      -6.253   2.054  -1.664  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.318   4.468  -0.056  1.00  0.00           H  
HETATM   72  H42 UNL     1      -7.694   4.103  -1.755  1.00  0.00           H  
HETATM   73  H43 UNL     1      -8.444   1.828  -0.510  1.00  0.00           H  
HETATM   74  H44 UNL     1      -8.780   2.938   0.701  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   66   67
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   68
CONECT   27   28
CONECT   28   29   69   70
CONECT   29   30   71   72
CONECT   30   73   74
END

HMDB0256030
     RDKit          3D
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate
 74 73  0  0  0  0  0  0  0  0999 V2000
    8.8963    2.2506    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    1.8245    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    2.7425   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    2.8035    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    1.6289    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.8137    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.0977   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.6727   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971   -1.8129   -1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.8419   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.3785   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.6032    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -3.0435    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.3036    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.6135   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -2.8821   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.6146    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -2.3446   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1303   -2.5826   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -2.0595    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -2.3385    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -0.5571    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -0.3184    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.3231    0.4663 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7172    1.6058   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.7500    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    2.2870    0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788    2.7907   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    3.6361   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5675    2.8463   -0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    3.1666    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5385    1.4016    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    2.4094    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870    0.7994    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.9286   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6151    3.7979   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447    2.7741   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    3.3621    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    3.5934    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    1.8837    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    0.8743    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.4077   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.0038    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -0.6039   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    0.8358   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.1432   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.9446   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.6971   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -2.3119   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.4118   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.9551   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.2360    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -1.8080    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -1.1978    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.9753   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -3.6331    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -3.4497   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -3.0853    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -4.4064    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.5137   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -2.9754   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -3.6521   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7341   -1.9713   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850   -2.5754    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3331   -2.0705   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452   -0.0114   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -0.2474    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    2.0373    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    3.4978   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    2.0539   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    4.4683   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6940    4.1029   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436    1.8282   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799    2.9380    0.7008 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Aminoethoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinate	Generator
1-Palmitoyl-sn-glycerophosphoethanolamine	MeSH
1-PPEM	MeSH
1-Palmitoylphosphatidylethanolamine, (R)-isomer	MeSH
3-Palmitoyl-DL-glycero-1-phosphorylethanolamine	MeSH
N-Palmitoylphosphatidylethanolamine	MeSH
1-Palmitoylphosphatidylethanolamine	MeSH
1-Palmitoylphosphatidylethanolamine, (+-)-isomer	MeSH

Chemical Formula

C₂₁H₄₄NO₇P

Average Molecular Weight

453.5503

Monoisotopic Molecular Weight

453.285539279

IUPAC Name

(2-aminoethoxy)[3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid

Traditional Name

2-aminoethoxy(3-(hexadecanoyloxy)-2-hydroxypropoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN

InChI Identifier

InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)

InChI Key

YVYMBNSKXOXSKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-acyl-sn-glycero-3-phosphoethanolamines

Alternative Parents

Substituents

1-monoacyl-sn-glycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Primary amine
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)

Source

Exogenous

Exogenous (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	4.1	ALOGPS
logP	3.53	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.31 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	117.41 m³·mol⁻¹	ChemAxon
Polarizability	52.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	198.529	30932474
DeepCCS	[M-H]-	195.076	30932474
DeepCCS	[M-2H]-	230.858	30932474
DeepCCS	[M+Na]+	207.15	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.6	32859911
AllCCS	[M+NH4]+	216.9	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	211.3	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN	3389.5	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN	3044.7	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN	3373.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	3363.0	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	3179.0	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	4710.5	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C	3455.9	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C	3306.2	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C	4615.7	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	3454.5	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	3323.5	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	4106.0	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	3659.8	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	3360.5	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	4657.5	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3432.1	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3334.1	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3823.0	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3683.1	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3375.4	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4332.9	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3656.9	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3381.8	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3919.9	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3678.4	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3383.6	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3674.7	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3847.7	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3421.4	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4645.0	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3951.1	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3568.0	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4572.6	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3923.5	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3567.4	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4168.5	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4126.6	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3594.4	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4602.3	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4154.4	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3697.9	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3979.5	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4408.1	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3749.9	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4316.0	Standard polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4356.5	Semi standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3714.6	Standard non polar	33892256
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate,3TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4034.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-3920100000-2d49216ffe0c35ff11d5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 6V, Negative-QTOF	splash10-0a4i-0090100000-d3ceac1fe15d4b0591fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 6V, Positive-QTOF	splash10-03di-2019700000-2cc4e86b5910b6db51cf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 6V, Negative-QTOF	splash10-0a4i-0190100000-aa96195ea62ca67e9b26	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 10V, Positive-QTOF	splash10-0006-9221200000-129a1e748e0ba663fa5c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 20V, Positive-QTOF	splash10-0006-9220000000-771627ab98514bb1d1d8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 40V, Positive-QTOF	splash10-0006-9210000000-d7a05b24d472532391c5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 10V, Negative-QTOF	splash10-0pbi-1290500000-6b2d906275ead9beb3e6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 20V, Negative-QTOF	splash10-0a70-5490000000-2845b97af94beb43c05b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate 40V, Negative-QTOF	splash10-004i-9110000000-2c835692ac8107d3e703	2015-09-15	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

80521

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 [3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate (HMDB0256030)

MOL for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D MOL for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D SDF for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D-SDF for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

PDB for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D PDB for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

SMILES for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

INCHI for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

Structure for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

3D Structure for HMDB0256030 ([3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] hexadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra