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

Microbial

Human

Record Information

Version

2.0

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
    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>
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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	385.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	96.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	543.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	608.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	568.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	175.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-23	2163.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	660.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	235.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	379.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	77.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	175.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	195.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	133.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	291.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	394.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	402.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1151.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1169.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O[Si](C)(C)C	standard non polar	2025-10-24	2690.36
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN)O[Si](C)(C)C	standard non polar	2025-10-24	2164.66
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN[Si](C)(C)C	standard non polar	2025-10-24	2150.01
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_4	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2250.61
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_5	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1255.48
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2330.88
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_7	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1732.22
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_8	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1512.42
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_9	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2458.18
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_10	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1150.12
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_11	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2737.57
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O[Si](C)(C)C	standard polar	2025-10-24	1433.1
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_2	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN)O[Si](C)(C)C	standard polar	2025-10-24	1679.17
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_3	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN[Si](C)(C)C	standard polar	2025-10-24	914.436
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_4	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2567.06
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_5	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2575.73
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_6	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1889.13
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_7	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2146.32
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_8	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2627.89
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_9	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	756.377
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_10	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2441.03
Gas Chromatography	1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)_TMS_11	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1092.1

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
1-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0) metabolism		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Pseudomonas stutzeri Klebsiella pneumoniae Pseudomonas fluorescens Pf-5 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Helicobacter pylori Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium perfringens Rhodospirillum rubrum ATCC 11170 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acinetobacter baumannii Arcobacter butzleri RM4018 Brevibacillus brevis NBRC 100599 Campylobacter fetus subsp. fetus 82-40 Campylobacter hominis ATCC BAA-381 Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Haemophilus parainfluenzae T3T1 Methylobacterium nodulans Roseburia hominis A2-183 Pelobacter carbinolicus Campylobacter curvus Campylobacter rectus Campylobacter showae Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Moraxella catarrhalis Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio vulnificus Campylobacter gracilis Fusobacterium periodonticum Desulfovibrio piger Cytophaga hutchinsonii Streptococcus sanguinis Priestia megaterium Clostridium kluyveri Desulfobacterium autotrophicum Campylobacter upsaliensis Pelobacter propionicus Helicobacter pullorum Helicobacter bilis Sulfurimonas denitrificans Stenotrophomonas maltophilia Leptotrichia buccalis Desulfotomaculum reducens Burkholderia vietnamiensis Sodalis glossinidius Enterobacter cancerogenus Achromobacter xylosoxidans Burkholderia multivorans Burkholderia cenocepacia Methylibium petroleiphilum Citrobacter youngae Burkholderia ambifaria Marvinbryantia formatexigens Alicycliphilus denitrificans Shewanella denitrificans Methylocella silvestris Escherichia albertii Geobacter bemidjiensis Geobacter lovleyi Campylobacter coli Campylobacter hominis Campylobacter jejuni Fusobacterium nucleatum Haemophilus parainfluenzae Klebsiella variicola Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Priestia megaterium DSM 319 Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. jejuni 81-176 Campylobacter curvus 525.92 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium sticklandii DSM 519 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Helicobacter pylori J99 Helicobacter pylori P12 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Leptotrichia buccalis C-1013-b Lysinibacillus sphaericus C3-41 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus sanguinis SK36 Vibrio parahaemolyticus RIMD 2210633 Wolinella succinogenes DSM 1740 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Spirosoma linguale Cetobacterium somerae ATCC BAA-474 Fusobacterium nucleatum subsp. animalis 4_8 Fusobacterium nucleatum subsp. animalis 7_1 Fusobacterium nucleatum subsp. animalis D11 Fusobacterium nucleatum subsp. vincentii 4_1_13 Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Azorhizobium caulinodans Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Kingella oralis Kingella oralis ATCC 51147 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Methyloversatilis universalis Methyloversatilis universalis FAM5 Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Arcobacter butzleri Campylobacter gracilis RM3268 Campylobacter hyointestinalis Campylobacter rectus RM3267 Campylobacter showae CSUNSWCD Campylobacter upsaliensis JV21 Helicobacter bilis ATCC 43879 Helicobacter pullorum MIT 98-5489 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Gordonia terrae C-6 Rhodococcus erythropolis Streptomyces avermitilis Lysinibacillus sphaericus Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Exiguobacterium aurantiacum Streptococcus australis ATCC 700641 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium celatum DSM 1785 Pseudoramibacter alactolyticus ATCC 23263 Clostridium asparagiforme DSM 15981 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Lachnoclostridium phytofermentans ISDg Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Alkaliphilus oremlandii OhILAs Clostridium tetani E88 Desulfotomaculum reducens MI-1 Exiguobacterium sp. AT1b Frankia alni ACN14a Frankia sp. EuI1c Gordonia bronchialis DSM 43247 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium abscessus ATCC 19977 Nakamurella multipartita DSM 44233 Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Bacillus tusciae DSM 2912 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Tsukamurella paurometabola DSM 20162 Aspergillus phoenicis Aspergillus niger ATCC 1015 Aspergillus tubingensis Paraburkholderia graminis C4D1M Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Anaerobutyricum hallii DSM 3353 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	1	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	265	Human feces; Human pleural fluid plaque; Human ; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	128	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	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/Eubacteria	Bacteroidetes	20	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	4	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

CMMC Knowledgebase

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:0x00007f9ab1a24b28>

3D MOL for #<Metabolite:0x00007f9ab1a24b28>

3D SDF for #<Metabolite:0x00007f9ab1a24b28>

3D-SDF for #<Metabolite:0x00007f9ab1a24b28>

PDB for #<Metabolite:0x00007f9ab1a24b28>

3D PDB for #<Metabolite:0x00007f9ab1a24b28>

SMILES for #<Metabolite:0x00007f9ab1a24b28>

INCHI for #<Metabolite:0x00007f9ab1a24b28>

Structure for #<Metabolite:0x00007f9ab1a24b28>

3D Structure for #<Metabolite:0x00007f9ab1a24b28>