MiMeDB: Showing metabocard for 1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0) (MMDBc0031534)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:38:06 UTC

Update Date

2024-04-30 19:51:01 UTC

Metabolite ID

MMDBc0031534

Metabolite Identification

Common Name

1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)

Description

1-acyl-sn-glycero-3-phosphoethanolamine (n-c16:0) belongs to the class of Lysophosphatidylethanolamines. These are glycerophosphoetahnolamines (molecules containing an ethanolamine moiety attached to the phosphate group linked to a glycerol) with one saturated fatty acid bonded to the glycerol moiety through an ester linkage. (inferred from compound structure)

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
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    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>
MMDBc0031534

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₂₁H₄₄NO₇P

Average Mass

453.5503

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-3920100000-2d49216ffe0c35ff11d5	2021-09-24	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0a4i-0090100000-d3ceac1fe15d4b0591fc	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-03di-2019700000-2cc4e86b5910b6db51cf	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0a4i-0190100000-aa96195ea62ca67e9b26	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9221200000-129a1e748e0ba663fa5c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9220000000-771627ab98514bb1d1d8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9210000000-d7a05b24d472532391c5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pbi-1290500000-6b2d906275ead9beb3e6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a70-5490000000-2845b97af94beb43c05b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9110000000-2c835692ac8107d3e703	2015-09-15	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007088	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)	sn-glycero-3-phosphoethanolamine	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	129	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	265	Human feces; Human pleural fluid plaque; Human ; Human stool; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	109	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	20	Human feces; Human	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	4	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0256030

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

References

Synthesis Reference

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 1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0) (MMDBc0031534)

MOL for #<Metabolite:0x00007fdb7023c848>

3D MOL for #<Metabolite:0x00007fdb7023c848>

3D SDF for #<Metabolite:0x00007fdb7023c848>

3D-SDF for #<Metabolite:0x00007fdb7023c848>

PDB for #<Metabolite:0x00007fdb7023c848>

3D PDB for #<Metabolite:0x00007fdb7023c848>

SMILES for #<Metabolite:0x00007fdb7023c848>

INCHI for #<Metabolite:0x00007fdb7023c848>

Structure for #<Metabolite:0x00007fdb7023c848>

3D Structure for #<Metabolite:0x00007fdb7023c848>