MiMeDB: Showing metabocard for PC(14:1(9Z)/16:1(9Z)) (MMDBc0033272)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:41:52 UTC

Update Date

2024-04-30 20:03:46 UTC

Metabolite ID

MMDBc0033272

Metabolite Identification

Common Name

PC(14:1(9Z)/16:1(9Z))

Description

PC(14:1(9Z)/16:1(9Z)) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(14:1(9Z)/16:1(9Z)), in particular, consists of one 9Z-tetradecenoyl chain to the C-1 atom, and one 9Z-hexadecenoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate.

Structure

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


  Mrv0541 02231221502D          

 49 48  0  0  1  0            999 V2000
   17.5653   -7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8601   -7.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1549   -7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2705   -7.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4498   -7.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8601   -8.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9757   -7.1158    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828   -7.8209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5686   -6.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808   -6.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3860   -7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0912   -6.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7964   -7.1158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.3892   -7.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4490   -6.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5015   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5905   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1629   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8774   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5918   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3063   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0208   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7353   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7353   -6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8588   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0022   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7167   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4312   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1456   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1456   -9.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4332   -8.1028    0.0000 H   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 47 48  2  0  0  0  0
  2 49  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0007903
     RDKit          3D
PC(14:1(9Z)/16:1(9Z))
120119  0  0  0  0  0  0  0  0999 V2000
    0.3234    0.6886    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    0.9847    4.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.0966    3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.4273    4.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -2.3772    3.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -3.5091    3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -3.9613    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -4.1004    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -5.0870    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -5.2572   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -3.9455   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -3.9719   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -4.8430   -3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -4.5317   -3.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -4.9803   -4.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -3.7594   -2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -3.4525   -3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.6415   -2.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5536   -2.2851   -3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -1.4461   -2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -1.0693   -3.3402 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6965   -1.4118   -4.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0089   -2.0001   -2.6145 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1664    0.5485   -3.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317    1.3529   -2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805    2.7584   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    3.7168   -2.6156 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6414    3.5872   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    3.7485   -3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    5.0428   -2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.4635   -2.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.2119   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -2.0729   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -0.0237   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.7863   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    2.0203   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.6762   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.7979   -1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.3894   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.5681   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    1.1349   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    1.4526    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    2.2696    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    3.5783    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    3.6779    3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    3.4204    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    4.3337    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838    4.4511    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2778    5.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.4933    5.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    0.7463    3.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    1.2866    5.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    1.8965    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.2098    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.2383    3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -1.6900    4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -1.2761    5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -2.0710    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -4.0891    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -5.0292    3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -3.4373    4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -4.3752    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -3.0753    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -4.8342    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -6.0796    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -5.6795    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -5.9828   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -3.4496   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -3.2816   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -2.9190   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -4.3511   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -4.7185   -3.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -5.9053   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -4.3919   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -2.8998   -4.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -3.2343   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -1.8773   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.2343   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    1.0153   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348    1.2852   -3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    2.7823   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    3.1073   -3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    2.5438   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    4.0390   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    4.1541   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    4.7762   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    3.5815   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    3.0565   -3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    5.7562   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    5.3717   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    4.9843   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    0.5669    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.3308    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.0742   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.1454   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5501   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    2.7072   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    2.6654   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.1442    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.1679   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.1908   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.1852   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -0.2843   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    2.0861   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    2.3461   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    0.4999   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    1.0490    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.5779    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    2.3394    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    4.3455    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    3.9456    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    4.7414    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    3.0357    3.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    2.3462    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  23  -1  27   1
M  END


  Mrv0541 02231221502D          

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 47  6  1  0  0  0  0
 47 48  2  0  0  0  0
  2 49  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
MMDBc0033272

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h13,15-16,18,36H,6-12,14,17,19-35H2,1-5H3/b15-13-,18-16-/t36-/m1/s1

> <INCHI_KEY>
RUTXZOOOUKHIRR-KQGJYXFZSA-N

> <FORMULA>
C38H72NO8P

> <MOLECULAR_WEIGHT>
701.9539

> <EXACT_MASS>
701.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
83.63070385243527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
6.500815735861586

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
208.89630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007903
     RDKit          3D
PC(14:1(9Z)/16:1(9Z))
120119  0  0  0  0  0  0  0  0999 V2000
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    1.7226   -2.9190   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -4.3511   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -4.7185   -3.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -5.9053   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -4.3919   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -2.8998   -4.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -3.2343   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -1.8773   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.2343   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    1.0153   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348    1.2852   -3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    2.7823   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    3.1073   -3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    2.5438   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    4.0390   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    4.1541   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    4.7762   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    3.5815   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    3.0565   -3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    5.7562   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    5.3717   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    4.9843   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    0.5669    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.3308    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.0742   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.1454   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5501   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    2.7072   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    2.6654   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.1442    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.1679   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.1908   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.1852   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -0.2843   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    2.0861   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    2.3461   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    0.4999   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    1.0490    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.5779    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    2.3394    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    4.3455    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    3.9456    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    4.7414    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    3.0357    3.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    2.3462    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805    3.5421    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    5.3552    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9618    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656    3.5888   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    4.5908   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897    5.4183    0.1087 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  1
 19 77  1  0
 19 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 48120  1  0
M  CHG  2  23  -1  27   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      32.789 -13.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.472 -14.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.156 -13.283   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.105 -14.043   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.840 -14.043   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      31.472 -15.563   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      35.421 -13.283   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      36.181 -14.599   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.661 -11.966   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.737 -12.523   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      38.054 -13.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.370 -12.523   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.687 -13.283   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.927 -14.599   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.905 -11.691   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.003 -14.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.168 -13.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.502 -14.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.835 -13.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.169 -14.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.503 -13.273   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.836 -13.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.170 -14.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.504 -13.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.837 -14.043   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.171 -13.273   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.505 -14.043   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.838 -13.273   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.172 -14.043   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.506 -13.273   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.506 -11.733   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.133 -16.333   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.467 -15.563   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.801 -16.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.134 -15.563   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.468 -16.333   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.802 -15.563   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.135 -16.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.469 -16.333   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.803 -15.563   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.136 -16.333   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.470 -15.563   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.804 -16.333   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.137 -15.563   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.471 -16.333   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.805 -15.563   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.138 -16.333   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      30.138 -17.873   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0      32.542 -15.125   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   49                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   30                                                       
CONECT    6    2   47                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    6   48                                                  
CONECT   48   47                                                            
CONECT   49    2                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0007903
HETATM    1  C1  UNL     1       0.323   0.689   4.830  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.090   0.985   4.443  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.755  -0.097   3.655  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.839  -1.427   4.378  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.517  -2.377   3.478  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.035  -3.509   3.010  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.682  -3.961   3.371  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.227  -4.100   2.141  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.338  -5.087   1.160  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.536  -5.257  -0.054  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.700  -3.945  -0.750  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.541  -3.972  -1.976  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.079  -4.843  -3.087  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.238  -4.532  -3.639  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.552  -4.980  -4.770  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.171  -3.759  -2.974  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.441  -3.452  -3.520  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.263  -2.641  -2.544  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.554  -2.285  -3.272  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.349  -1.446  -2.504  1.00  0.00           O  
HETATM   21  P1  UNL     1      -6.771  -1.069  -3.340  1.00  0.00           P  
HETATM   22  O4  UNL     1      -6.696  -1.412  -4.790  1.00  0.00           O  
HETATM   23  O5  UNL     1      -8.009  -2.000  -2.614  1.00  0.00           O1-
HETATM   24  O6  UNL     1      -7.166   0.549  -3.053  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.032   1.353  -2.981  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.480   2.758  -2.718  1.00  0.00           C  
HETATM   27  N1  UNL     1      -5.423   3.717  -2.616  1.00  0.00           N1+
HETATM   28  C20 UNL     1      -4.641   3.587  -1.412  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.583   3.748  -3.803  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.060   5.043  -2.542  1.00  0.00           C  
HETATM   31  O7  UNL     1      -2.503  -1.464  -2.252  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.148  -1.212  -0.921  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.546  -2.073  -0.082  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.361  -0.024  -0.507  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.027   0.786  -1.736  1.00  0.00           C  
HETATM   36  C26 UNL     1      -0.243   2.020  -1.447  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.064   1.676  -0.784  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.860   0.798  -1.691  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.195   0.389  -1.135  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.097   1.568  -0.822  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.399   1.135  -0.288  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.862   1.453   0.925  1.00  0.00           C  
HETATM   43  C33 UNL     1       5.113   2.270   1.860  1.00  0.00           C  
HETATM   44  C34 UNL     1       5.627   3.578   2.318  1.00  0.00           C  
HETATM   45  C35 UNL     1       6.912   3.678   3.025  1.00  0.00           C  
HETATM   46  C36 UNL     1       8.200   3.420   2.369  1.00  0.00           C  
HETATM   47  C37 UNL     1       8.662   4.334   1.296  1.00  0.00           C  
HETATM   48  C38 UNL     1       7.784   4.451   0.104  1.00  0.00           C  
HETATM   49  H1  UNL     1       0.477  -0.278   5.329  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.711   1.493   5.510  1.00  0.00           H  
HETATM   51  H3  UNL     1       1.003   0.746   3.935  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.680   1.287   5.343  1.00  0.00           H  
HETATM   53  H5  UNL     1      -1.095   1.897   3.791  1.00  0.00           H  
HETATM   54  H6  UNL     1      -1.287  -0.210   2.664  1.00  0.00           H  
HETATM   55  H7  UNL     1      -2.809   0.238   3.455  1.00  0.00           H  
HETATM   56  H8  UNL     1      -0.847  -1.690   4.719  1.00  0.00           H  
HETATM   57  H9  UNL     1      -2.513  -1.276   5.258  1.00  0.00           H  
HETATM   58  H10 UNL     1      -3.549  -2.071   3.181  1.00  0.00           H  
HETATM   59  H11 UNL     1      -2.687  -4.089   2.348  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.792  -5.029   3.750  1.00  0.00           H  
HETATM   61  H13 UNL     1      -0.187  -3.437   4.179  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.219  -4.375   2.501  1.00  0.00           H  
HETATM   63  H15 UNL     1       0.221  -3.075   1.690  1.00  0.00           H  
HETATM   64  H16 UNL     1      -1.349  -4.834   0.844  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.386  -6.080   1.676  1.00  0.00           H  
HETATM   66  H18 UNL     1       1.500  -5.680   0.304  1.00  0.00           H  
HETATM   67  H19 UNL     1       0.033  -5.983  -0.720  1.00  0.00           H  
HETATM   68  H20 UNL     1      -0.282  -3.450  -0.856  1.00  0.00           H  
HETATM   69  H21 UNL     1       1.257  -3.282  -0.017  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.723  -2.919  -2.286  1.00  0.00           H  
HETATM   71  H23 UNL     1       2.552  -4.351  -1.667  1.00  0.00           H  
HETATM   72  H24 UNL     1       1.818  -4.719  -3.924  1.00  0.00           H  
HETATM   73  H25 UNL     1       1.143  -5.905  -2.765  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.954  -4.392  -3.817  1.00  0.00           H  
HETATM   75  H27 UNL     1      -2.251  -2.900  -4.458  1.00  0.00           H  
HETATM   76  H28 UNL     1      -3.486  -3.234  -1.649  1.00  0.00           H  
HETATM   77  H29 UNL     1      -4.297  -1.877  -4.254  1.00  0.00           H  
HETATM   78  H30 UNL     1      -5.110  -3.234  -3.392  1.00  0.00           H  
HETATM   79  H31 UNL     1      -5.315   1.015  -2.229  1.00  0.00           H  
HETATM   80  H32 UNL     1      -5.535   1.285  -3.980  1.00  0.00           H  
HETATM   81  H33 UNL     1      -7.035   2.782  -1.745  1.00  0.00           H  
HETATM   82  H34 UNL     1      -7.228   3.107  -3.474  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.609   2.544  -1.087  1.00  0.00           H  
HETATM   84  H36 UNL     1      -3.635   4.039  -1.504  1.00  0.00           H  
HETATM   85  H37 UNL     1      -5.148   4.154  -0.580  1.00  0.00           H  
HETATM   86  H38 UNL     1      -4.121   4.776  -3.883  1.00  0.00           H  
HETATM   87  H39 UNL     1      -5.155   3.581  -4.715  1.00  0.00           H  
HETATM   88  H40 UNL     1      -3.753   3.057  -3.646  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.277   5.756  -2.197  1.00  0.00           H  
HETATM   90  H42 UNL     1      -6.458   5.372  -3.500  1.00  0.00           H  
HETATM   91  H43 UNL     1      -6.804   4.984  -1.719  1.00  0.00           H  
HETATM   92  H44 UNL     1      -1.982   0.567   0.186  1.00  0.00           H  
HETATM   93  H45 UNL     1      -0.427  -0.331   0.024  1.00  0.00           H  
HETATM   94  H46 UNL     1      -2.017   1.074  -2.192  1.00  0.00           H  
HETATM   95  H47 UNL     1      -0.560   0.145  -2.518  1.00  0.00           H  
HETATM   96  H48 UNL     1      -0.029   2.550  -2.405  1.00  0.00           H  
HETATM   97  H49 UNL     1      -0.847   2.707  -0.798  1.00  0.00           H  
HETATM   98  H50 UNL     1       1.563   2.665  -0.604  1.00  0.00           H  
HETATM   99  H51 UNL     1       0.901   1.144   0.182  1.00  0.00           H  
HETATM  100  H52 UNL     1       1.276  -0.168  -1.779  1.00  0.00           H  
HETATM  101  H53 UNL     1       1.970   1.191  -2.703  1.00  0.00           H  
HETATM  102  H54 UNL     1       3.722  -0.185  -1.934  1.00  0.00           H  
HETATM  103  H55 UNL     1       3.129  -0.284  -0.258  1.00  0.00           H  
HETATM  104  H56 UNL     1       4.358   2.086  -1.812  1.00  0.00           H  
HETATM  105  H57 UNL     1       3.663   2.346  -0.224  1.00  0.00           H  
HETATM  106  H58 UNL     1       6.082   0.500  -0.893  1.00  0.00           H  
HETATM  107  H59 UNL     1       6.842   1.049   1.221  1.00  0.00           H  
HETATM  108  H60 UNL     1       5.037   1.578   2.810  1.00  0.00           H  
HETATM  109  H61 UNL     1       3.999   2.339   1.631  1.00  0.00           H  
HETATM  110  H62 UNL     1       5.640   4.346   1.491  1.00  0.00           H  
HETATM  111  H63 UNL     1       4.830   3.946   3.078  1.00  0.00           H  
HETATM  112  H64 UNL     1       7.003   4.741   3.474  1.00  0.00           H  
HETATM  113  H65 UNL     1       6.912   3.036   3.973  1.00  0.00           H  
HETATM  114  H66 UNL     1       8.406   2.346   2.091  1.00  0.00           H  
HETATM  115  H67 UNL     1       8.980   3.542   3.232  1.00  0.00           H  
HETATM  116  H68 UNL     1       8.938   5.355   1.704  1.00  0.00           H  
HETATM  117  H69 UNL     1       9.678   3.962   0.931  1.00  0.00           H  
HETATM  118  H70 UNL     1       7.166   3.589  -0.149  1.00  0.00           H  
HETATM  119  H71 UNL     1       8.428   4.591  -0.846  1.00  0.00           H  
HETATM  120  H72 UNL     1       7.190   5.418   0.109  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6    6   58
CONECT    6    7   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   74   75
CONECT   18   19   31   76
CONECT   19   20   77   78
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   29   30
CONECT   28   83   84   85
CONECT   29   86   87   88
CONECT   30   89   90   91
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42   42  106
CONECT   42   43  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48  118  119  120
END

HMDB0007903
     RDKit          3D
PC(14:1(9Z)/16:1(9Z))
120119  0  0  0  0  0  0  0  0999 V2000
    0.3234    0.6886    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    0.9847    4.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.0966    3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.4273    4.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -2.3772    3.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -3.5091    3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -3.9613    3.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -4.1004    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -5.0870    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -5.2572   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -3.9455   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -3.9719   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -4.8430   -3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -4.5317   -3.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -4.9803   -4.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -3.7594   -2.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -3.4525   -3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.6415   -2.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5536   -2.2851   -3.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489   -1.4461   -2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -1.0693   -3.3402 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6965   -1.4118   -4.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0089   -2.0001   -2.6145 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1664    0.5485   -3.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317    1.3529   -2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805    2.7584   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    3.7168   -2.6156 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6414    3.5872   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    3.7485   -3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    5.0428   -2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.4635   -2.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.2119   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -2.0729   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -0.0237   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.7863   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    2.0203   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.6762   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.7979   -1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.3894   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    1.5681   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    1.1349   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    1.4526    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    2.2696    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    3.5783    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    3.6779    3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    3.4204    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    4.3337    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838    4.4511    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2778    5.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.4933    5.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    0.7463    3.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    1.2866    5.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    1.8965    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.2098    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.2383    3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -1.6900    4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -1.2761    5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -2.0710    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -4.0891    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -5.0292    3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -3.4373    4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -4.3752    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -3.0753    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -4.8342    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -6.0796    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -5.6795    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -5.9828   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -3.4496   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -3.2816   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -2.9190   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -4.3511   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -4.7185   -3.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -5.9053   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -4.3919   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -2.8998   -4.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -3.2343   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -1.8773   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.2343   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    1.0153   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348    1.2852   -3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346    2.7823   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    3.1073   -3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    2.5438   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    4.0390   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    4.1541   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    4.7762   -3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    3.5815   -4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    3.0565   -3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    5.7562   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    5.3717   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    4.9843   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    0.5669    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.3308    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.0742   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.1454   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    2.5501   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    2.7072   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    2.6654   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.1442    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.1679   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.1908   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.1852   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -0.2843   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    2.0861   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    2.3461   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    0.4999   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    1.0490    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.5779    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    2.3394    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    4.3455    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    3.9456    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029    4.7414    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    3.0357    3.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    2.3462    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805    3.5421    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    5.3552    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9618    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656    3.5888   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    4.5908   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897    5.4183    0.1087 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  1
 19 77  1  0
 19 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 47117  1  0
 48118  1  0
 48119  1  0
 48120  1  0
M  CHG  2  23  -1  27   1
M  END

Synonyms

Value	Source
Phosphatidylcholine(14:1/16:1)	HMDB
PC(30:2)	HMDB
1-Myristoleoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	HMDB
Lecithin	HMDB
GPCho(30:2)	HMDB
GPCho(14:1/16:1)	HMDB
Phosphatidylcholine(30:2)	HMDB
1-(9Z-Tetradecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine	HMDB
PC(14:1/16:1)	HMDB
PC(14:1(9Z)/16:1(9Z))	Lipid Annotator

Molecular Formula

C₃₈H₇₂NO₈P

Average Mass

701.9539

Monoisotopic Mass

701.499554797

IUPAC Name

(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

lecithin

CAS Registry Number

8002-43-5

SMILES

CCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h13,15-16,18,36H,6-12,14,17,19-35H2,1-5H3/b15-13-,18-16-/t36-/m1/s1

InChI Key

RUTXZOOOUKHIRR-KQGJYXFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphocholines (LMGP01011385 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.4e-05 g/L	ALOGPS
logP	4.76	ALOGPS
logP	6.5	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	208.9 m³·mol⁻¹	ChemAxon
Polarizability	83.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-0000915000-70cc220ef0e06e106fa6	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zi0-0090000200-a647583b7468aca22802	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0190000000-4a412e5f8d73402c5ed6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-4290000000-03989d55493c73536a31	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-5e86fac3277edd257bad	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000001900-d689ed047e4811394499	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-0700691100-b1b962c108a0c0b79340	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-015b7563f35058194e4b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0030000900-fd2ae918b9bd28bf4ae8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uii-0090000400-cd9d490ca073d32c9e59	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-c0264bc5a3658a84089e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000001900-f99701a4c0dc029e939b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fis-0101791100-07091dabbadf7fa8ebb0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000900-c0783fc627a546653f44	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090042700-0c9a81041296cc2790ae	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-3394000000-397dae97836f53018b88	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-1fd7bbea2430b811e0ce	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0600000900-4b1c66063a5797985307	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900412100-d5b06fcc3b23dd902711	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Feces
Urine

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191730	Acyl-protein thioesterase 1	Enzyme	O75608	Homo sapiens
MMDBp0191731	Group XV phospholipase A2	Unknown	Q8NCC3	Homo sapiens
MMDBp0191732	Calcium-dependent phospholipase A2	Unknown	P39877	Homo sapiens
MMDBp0191733	Group IIF secretory phospholipase A2	Unknown	Q9BZM2	Homo sapiens
MMDBp0191734	Cytosolic phospholipase A2	Unknown	P47712	Homo sapiens
MMDBp0191735	Phospholipase A2	Unknown	P04054	Homo sapiens
MMDBp0191736	Group XIIB secretory phospholipase A2-like protein	Unknown	Q9BX93	Homo sapiens
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo sapiens
MMDBp0191739	Group IIE secretory phospholipase A2	Unknown	Q9NZK7	Homo sapiens
MMDBp0191740	Acyl-protein thioesterase 2	Enzyme	O95372	Homo sapiens
MMDBp0191741	Group XIIA secretory phospholipase A2	Unknown	Q9BZM1	Homo sapiens
MMDBp0191742	85/88 kDa calcium-independent phospholipase A2	Unknown	O60733	Homo sapiens
MMDBp0191743	Phosphatidylcholine-sterol acyltransferase	Enzyme	P04180	Homo sapiens
MMDBp0191744	Eosinophil lysophospholipase	Enzyme	Q05315	Homo sapiens
MMDBp0191745	Phospholipase A2, membrane associated	Unknown	P14555	Homo sapiens
MMDBp0191746	Group IID secretory phospholipase A2	Unknown	Q9UNK4	Homo sapiens
MMDBp0191753	Phospholipase D2	Enzyme	O14939	Homo sapiens
MMDBp0191754	Phosphatidylethanolamine N-methyltransferase	Unknown	Q9UBM1	Homo sapiens
MMDBp0191755	Phospholipase D1	Unknown	Q13393	Homo sapiens
MMDBp0192178	Cytosolic phospholipase A2 gamma	Unknown	Q9UP65	Homo sapiens
MMDBp0192181	Group 3 secretory phospholipase A2	Unknown	Q9NZ20	Homo sapiens
MMDBp0192187	D-beta-hydroxybutyrate dehydrogenase, mitochondrial	Unknown	Q02338	Homo sapiens
MMDBp0192368	Choline-phosphate cytidylyltransferase B	Enzyme	Q9Y5K3	Homo sapiens
MMDBp0192379	Choline-phosphate cytidylyltransferase A	Enzyme	P49585	Homo sapiens
MMDBp0192391	Phosphatidylcholine:ceramide cholinephosphotransferase 2	Enzyme	Q8NHU3	Homo sapiens
MMDBp0192395	Phosphatidylcholine:ceramide cholinephosphotransferase 1	Enzyme	Q86VZ5	Homo sapiens
MMDBp0192398	Choline kinase alpha	Enzyme	P35790	Homo sapiens
MMDBp0192735	Probable phospholipid-transporting ATPase IG	Unknown	Q8NB49	Homo sapiens
MMDBp0192736	Probable phospholipid-transporting ATPase IH	Unknown	P98196	Homo sapiens
MMDBp0192769	Probable phospholipid-transporting ATPase VA	Unknown	O60312	Homo sapiens
MMDBp0192790	Probable phospholipid-transporting ATPase IC	Unknown	O43520	Homo sapiens
MMDBp0192817	Probable phospholipid-transporting ATPase IIA	Unknown	O75110	Homo sapiens
MMDBp0192834	Probable phospholipid-transporting ATPase VD	Unknown	Q9P241	Homo sapiens
MMDBp0192842	Probable phospholipid-transporting ATPase IB	Unknown	Q9NTI2	Homo sapiens
MMDBp0192939	Probable phospholipid-transporting ATPase IA	Unknown	Q9Y2Q0	Homo sapiens
MMDBp0193026	Probable phospholipid-transporting ATPase IM	Unknown	Q8TF62	Homo sapiens
MMDBp0193046	Probable phospholipid-transporting ATPase IF	Unknown	Q9Y2G3	Homo sapiens
MMDBp0193050	Probable phospholipid-transporting ATPase IK	Unknown	O60423	Homo sapiens
MMDBp0193193	Phosphatidylinositol transfer protein beta isoform	Unknown	P48739	Homo sapiens
MMDBp0193318	Multidrug resistance protein 3	Transporter	P21439	Homo sapiens
MMDBp0193325	Lecithin retinol acyltransferase	Enzyme	O95237	Homo sapiens
MMDBp0193358	Phospholipid scramblase 1	Unknown	O15162	Homo sapiens
MMDBp0193448	Phosphatidylserine synthase 1	Enzyme	P48651	Homo sapiens
MMDBp0193566	Phosphatidylinositol transfer protein alpha isoform	Unknown	Q00169	Homo sapiens
MMDBp0193576	Phospholipid transfer protein	Unknown	P55058	Homo sapiens
MMDBp0193702	Cholinephosphotransferase 1	Unknown	Q8WUD6	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193913	Choline/ethanolaminephosphotransferase 1	Unknown	Q9Y6K0	Homo sapiens
MMDBp0193977	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3	Unknown	Q8N3E9	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194084	Putative inactive group IIC secretory phospholipase A2	Unknown	Q5R387	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194086	Lysophosphatidylcholine acyltransferase 2	Enzyme	Q7L5N7	Homo sapiens
MMDBp0194087	Phospholipase D3	Enzyme	Q8IV08	Homo sapiens
MMDBp0194088	Phospholipase D4	Enzyme	Q96BZ4	Homo sapiens
MMDBp0194089	Phosphatidylcholine transfer protein	Unknown	Q9UKL6	Homo sapiens
MMDBp0194090	Phospholipid scramblase 2	Unknown	Q9NRY7	Homo sapiens
MMDBp0194091	Phospholipid scramblase 3	Unknown	Q9NRY6	Homo sapiens
MMDBp0194092	Phospholipid scramblase 4	Unknown	Q9NRQ2	Homo sapiens
MMDBp0194093	Phospholipid scramblase family member 5	Unknown	A0PG75	Homo sapiens
MMDBp0194094	Probable phospholipid-transporting ATPase VB	Unknown	O94823	Homo sapiens
MMDBp0194095	Probable phospholipid-transporting ATPase ID	Unknown	P98198	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194100	Phosphatidylethanolamine-binding protein 1	Enzyme	P30086	Homo sapiens
MMDBp0194101	Phosphatidylethanolamine-binding protein 4	Enzyme	Q96S96	Homo sapiens
MMDBp0194130	Membrane-associated phosphatidylinositol transfer protein 1	Unknown	O00562	Homo sapiens
MMDBp0194131	Membrane-associated phosphatidylinositol transfer protein 2	Unknown	Q9BZ72	Homo sapiens
MMDBp0194132	Membrane-associated phosphatidylinositol transfer protein 3	Unknown	Q9BZ71	Homo sapiens
MMDBp0194634	Cytosolic phospholipase A2 delta	Unknown	Q86XP0	Homo sapiens
MMDBp0194635	Cytosolic phospholipase A2 epsilon	Unknown	Q3MJ16	Homo sapiens
MMDBp0194636	Cytosolic phospholipase A2 zeta	Unknown	Q68DD2	Homo sapiens
MMDBp0195076	ADP-ribosylation factor GTPase-activating protein 1	Unknown	Q8N6T3	Homo sapiens
MMDBp0195865	Cytosolic phospholipase A2 beta	Unknown	P0C869	Homo sapiens
MMDBp0196031	Phospholipase D1 variant	Enzyme	Q59EA4	Homo sapiens
MMDBp0196234	Phospholipase D6	Enzyme	Q8N2A8	Homo sapiens
MMDBp0196265	Neuropathy target esterase	Enzyme	Q8IY17	Homo sapiens
MMDBp0196502	Apolipoprotein A-V	Unknown	Q6Q788	Homo sapiens
MMDBp0196503	Uteroglobin	Unknown	P11684	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Obesity	Decreased	Association	Human Urine	HMDB	26910390
Eosinophilic esophagitis	Slight Decrease	Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0.07	0.01			umol/mmol creatinine	Adolescent (13-18 years old)	Both	Obese	HMDB	26910390
Human Blood	Detected and Quantified	0.5917	0.1918			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	24704061
Human Urine	Detected and Quantified	0.0005		0.0001	0.0022	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected and Quantified	0.01	0.01			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Feces	Detected and Quantified	0.01	0.01			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Urine	Detected and Quantified	0.13	0.01			umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	26910390
Human Urine	Detected and Quantified	0.0005	0.0006			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	0.0007	0.0005			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Blood	Detected and Quantified			0.0000	0.0060	uM	Adult (>18 years old)	Both	Normal	HMDB	Molecular You (https://molecularyou.com)
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0007903

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52922252

PDB ID

Not Available

ChEBI ID

88908

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for PC(14:1(9Z)/16:1(9Z)) (MMDBc0033272)

MOL for #<Metabolite:0x00007fece401d640>

3D MOL for #<Metabolite:0x00007fece401d640>

3D SDF for #<Metabolite:0x00007fece401d640>

3D-SDF for #<Metabolite:0x00007fece401d640>

PDB for #<Metabolite:0x00007fece401d640>

3D PDB for #<Metabolite:0x00007fece401d640>

SMILES for #<Metabolite:0x00007fece401d640>

INCHI for #<Metabolite:0x00007fece401d640>

Structure for #<Metabolite:0x00007fece401d640>

3D Structure for #<Metabolite:0x00007fece401d640>