MiMeDB: Showing metabocard for Isononadecanoyl-CoA (MMDBc0053376)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:22:35 UTC

Update Date

2024-04-30 20:48:26 UTC

Metabolite ID

MMDBc0053376

Metabolite Identification

Common Name

Isononadecanoyl-CoA

Description

Isononadecanoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Isononadecanoyl-CoA is a strong basic compound (based on its pKa).

Structure

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

      LMFA07050332
  Mrv1652309151720252D          

 68 70  0  0  0  0            999 V2000
   14.0079  -19.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3405  -19.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530  -20.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6730  -19.7904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9280  -20.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2379  -21.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477  -24.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188  -24.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -22.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -23.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -21.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472  -21.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616  -21.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906  -20.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636  -19.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -20.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886  -19.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616  -20.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1471  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050  -20.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300  -19.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300  -20.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799  -19.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799  -20.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300  -20.1188    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799  -20.1188    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884  -19.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -21.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6180  -22.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680  -22.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -22.0675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430  -22.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7925  -19.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4057  -20.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1281  -18.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201  -19.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4057  -20.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486  -18.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8344  -20.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1202  -21.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8344  -20.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5490  -19.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7195  -23.8314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1485  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8629  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2919  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0063  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7208  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4353  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1498  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8642  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5787  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2932  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0076  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7221  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340  -25.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4366  -24.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1510  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8654  -24.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8655  -25.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5798  -23.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 62  1  0  0  0  0
 62 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END

HMDB0112249
     RDKit          3D
Isononadecanoyl-CoA
140142  0  0  0  0  0  0  0  0999 V2000
    5.5708    7.8552   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    7.1951   -2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    6.6060   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    6.1541   -3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    5.3867   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    6.2914   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    5.4007   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    6.2131    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    5.3691    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    4.5779    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.4244    3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.5816    4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.7007    4.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.9189    5.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    1.9783    6.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.9768    5.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.0455    6.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    0.5220    7.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.2911    6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    2.4938    6.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.3993    5.1875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    1.6202    4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.9527    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.3429    2.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.0442    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    2.3094    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4210    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.4435    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    0.9345    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.1372    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.6718    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.6224   -0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6789    0.2114   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -2.0271   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.4397   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.9632   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -3.0384    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -3.1018    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -4.2289    2.4848 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5715   -4.6036    3.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -3.4445    3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -5.6016    1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -5.5153    1.6582 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4994   -4.4183    2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -6.9808    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -5.3350    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -5.5309   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -5.3139   -1.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1722   -6.2135   -2.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -5.9908   -3.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0996   -6.8668   -4.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -6.9997   -4.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.9059   -5.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -8.3554   -6.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -9.2858   -7.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -9.9761   -8.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -9.5171   -7.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -8.8943   -6.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -7.9842   -5.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -7.6989   -5.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -6.1776   -3.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7690   -5.4240   -4.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -5.5330   -2.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9465   -4.2934   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -4.1616   -1.5810 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4222   -4.6320   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842   -2.5293   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -5.0204   -2.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    8.6194   -4.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    8.2782   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    7.0796   -4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    7.9611   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    5.6253   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    6.5237   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    7.2829   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    6.6234   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    5.4330   -3.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    4.8017   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    4.6588   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    6.8284   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    6.9756   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    4.6950   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    4.7874    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    6.7032   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    7.0190    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    4.6381    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    6.0380    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.8208    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    4.0672    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    6.0347    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    6.1451    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    5.2555    4.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

      LMFA07050332
  Mrv1652309151720252D          

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M  END
> <DATABASE_ID>
MMDBc0053376

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C40H72N7O17P3S/c1-28(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1

> <INCHI_KEY>
AXKMONXYDZCRKO-ZOUGCNRJSA-N

> <FORMULA>
C40H72N7O17P3S

> <MOLECULAR_WEIGHT>
1048.03

> <EXACT_MASS>
1047.391826054

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
108.30110310133537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
1.7744658051853741

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
250.3985

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112249
     RDKit          3D
Isononadecanoyl-CoA
140142  0  0  0  0  0  0  0  0999 V2000
    5.5708    7.8552   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    7.1951   -2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    6.6060   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    6.1541   -3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    5.3867   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    6.2914   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    5.4007   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    6.2131    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    5.3691    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    4.5779    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.4244    3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.5816    4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.7007    4.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.9189    5.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    1.9783    6.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.9768    5.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.0455    6.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    0.5220    7.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.2911    6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    2.4938    6.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.3993    5.1875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    1.6202    4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.9527    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.3429    2.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.0442    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    2.3094    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4210    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.4435    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    0.9345    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.1372    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.6718    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.6224   -0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6789    0.2114   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -2.0271   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.4397   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.9632   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -3.0384    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -3.1018    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -4.2289    2.4848 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5715   -4.6036    3.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -3.4445    3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -5.6016    1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -5.5153    1.6582 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4994   -4.4183    2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -6.9808    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -5.3350    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -5.5309   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -5.3139   -1.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1722   -6.2135   -2.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -5.9908   -3.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0996   -6.8668   -4.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -6.9997   -4.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.9059   -5.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -8.3554   -6.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -9.2858   -7.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -9.9761   -8.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -9.5171   -7.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -8.8943   -6.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -7.9842   -5.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -7.6989   -5.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -6.1776   -3.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7690   -5.4240   -4.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -5.5330   -2.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9465   -4.2934   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -4.1616   -1.5810 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4222   -4.6320   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842   -2.5293   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -5.0204   -2.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    8.6194   -4.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    8.2782   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    7.0796   -4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    7.9611   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    5.6253   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    6.5237   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    7.2829   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    6.6234   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    5.4330   -3.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    4.8017   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    4.6588   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    6.8284   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    6.9756   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    4.6950   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    4.7874    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    6.7032   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    7.0190    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    4.6381    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    6.0380    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.8208    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    4.0672    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    6.0347    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    6.1451    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    5.2555    4.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    3.9277    3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    2.9904    4.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    4.3217    5.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.4089    5.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    3.6616    6.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.5833    7.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    1.4760    7.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    0.5008    5.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    1.5152    5.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.8319    5.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -0.5806    7.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -0.3331    7.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    1.1097    8.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.0079    4.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    2.4365    3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    1.6778    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    0.1991    3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -0.6957    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.3965    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -0.0132   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    2.2769    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.8283    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    1.3651   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -0.5761    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    0.6956   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -1.9186   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -3.5362   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -2.1240   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -1.8188   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -1.1146   -2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -2.8979   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -2.8883    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -4.0313   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -3.3594    4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -7.5638    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -4.8330    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -6.5882    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -4.2920   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -4.9182   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -6.4708   -4.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905  -10.5166   -7.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -9.9406   -9.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4370   -4.4900   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -6.1979   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -1.9610   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623   -4.5889   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:       LMFA07050332                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0      26.148 -36.942   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.902 -36.037   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.672 -38.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.656 -36.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.132 -38.407   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.577 -39.653   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.556 -44.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.943 -45.255   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.222 -45.255   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.889 -44.485   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.555 -45.255   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.275 -42.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.889 -42.945   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.275 -40.635   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       9.608 -40.635   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.942 -39.865   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.609 -38.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.505 -36.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.275 -37.555   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.045 -36.222   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.942 -38.325   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.608 -37.555   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.943 -37.555   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.023 -37.555   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      21.103 -37.555   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.483 -36.015   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.483 -39.095   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.562 -36.015   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      19.562 -39.095   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      16.483 -37.555   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      19.562 -37.555   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      22.192 -36.466   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      23.227 -39.653   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.687 -41.193   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      24.767 -41.193   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      23.227 -41.193   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      23.227 -42.732   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      27.613 -36.466   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      28.757 -37.497   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.239 -35.059   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.091 -36.727   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      28.757 -39.037   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      29.771 -35.220   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      31.424 -37.496   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.091 -39.806   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      31.424 -39.036   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      32.758 -36.726   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      16.276 -44.485   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      18.944 -44.485   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.277 -45.255   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.611 -44.485   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.945 -45.255   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.278 -44.485   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.612 -45.255   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.946 -44.485   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.280 -45.255   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.613 -44.485   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.947 -45.255   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.281 -44.485   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.614 -45.255   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.948 -44.485   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.610 -45.255   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      17.610 -46.795   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      36.282 -45.255   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.615 -44.485   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.949 -45.255   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      38.949 -46.795   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      40.282 -44.485   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   62                                                       
CONECT   49   62   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   64                                                       
CONECT   62   48   49   63                                                  
CONECT   63   62                                                            
CONECT   64   61   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0112249
HETATM    1  C1  UNL     1       5.571   7.855  -3.768  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.819   7.195  -2.618  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.832   6.606  -1.680  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.933   6.154  -3.218  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.103   5.387  -2.236  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.169   6.291  -1.441  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.385   5.401  -0.513  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.417   6.213   0.323  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.396   5.369   1.236  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.382   4.578   2.252  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.171   5.424   3.197  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.925   4.582   4.170  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.991   3.701   4.968  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.828   2.919   5.963  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.014   1.978   6.818  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.353   0.977   5.942  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.492  -0.046   6.627  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.661   0.522   7.394  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.542   1.291   6.431  1.00  0.00           C  
HETATM   20  O1  UNL     1      -2.587   2.494   6.540  1.00  0.00           O  
HETATM   21  S1  UNL     1      -3.460   0.399   5.188  1.00  0.00           S  
HETATM   22  C20 UNL     1      -4.340   1.620   4.184  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.988   0.953   2.965  1.00  0.00           C  
HETATM   24  N1  UNL     1      -3.893   0.343   2.225  1.00  0.00           N  
HETATM   25  C22 UNL     1      -2.807   1.044   1.698  1.00  0.00           C  
HETATM   26  O2  UNL     1      -2.750   2.309   1.855  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.675   0.421   0.952  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.608   1.444   0.732  1.00  0.00           C  
HETATM   29  N2  UNL     1       0.535   0.935   0.033  1.00  0.00           N  
HETATM   30  C25 UNL     1       1.321  -0.137   0.520  1.00  0.00           C  
HETATM   31  O3  UNL     1       0.998  -0.672   1.606  1.00  0.00           O  
HETATM   32  C26 UNL     1       2.486  -0.622  -0.209  1.00  0.00           C  
HETATM   33  O4  UNL     1       2.679   0.211  -1.338  1.00  0.00           O  
HETATM   34  C27 UNL     1       2.327  -2.027  -0.755  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.593  -2.440  -1.462  1.00  0.00           C  
HETATM   36  C29 UNL     1       1.254  -1.963  -1.840  1.00  0.00           C  
HETATM   37  C30 UNL     1       1.945  -3.038   0.283  1.00  0.00           C  
HETATM   38  O5  UNL     1       2.898  -3.102   1.298  1.00  0.00           O  
HETATM   39  P1  UNL     1       2.420  -4.229   2.485  1.00  0.00           P  
HETATM   40  O6  UNL     1       3.571  -4.604   3.376  1.00  0.00           O  
HETATM   41  O7  UNL     1       1.193  -3.444   3.379  1.00  0.00           O  
HETATM   42  O8  UNL     1       1.785  -5.602   1.787  1.00  0.00           O  
HETATM   43  P2  UNL     1       0.101  -5.515   1.658  1.00  0.00           P  
HETATM   44  O9  UNL     1      -0.499  -4.418   2.492  1.00  0.00           O  
HETATM   45  O10 UNL     1      -0.545  -6.981   2.264  1.00  0.00           O  
HETATM   46  O11 UNL     1      -0.375  -5.335   0.073  1.00  0.00           O  
HETATM   47  C31 UNL     1      -1.712  -5.531  -0.179  1.00  0.00           C  
HETATM   48  C32 UNL     1      -1.929  -5.314  -1.663  1.00  0.00           C  
HETATM   49  O12 UNL     1      -1.172  -6.214  -2.409  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.653  -5.991  -3.696  1.00  0.00           C  
HETATM   51  N3  UNL     1      -1.100  -6.867  -4.682  1.00  0.00           N  
HETATM   52  C34 UNL     1       0.204  -7.000  -4.957  1.00  0.00           C  
HETATM   53  N4  UNL     1       0.387  -7.906  -5.937  1.00  0.00           N  
HETATM   54  C35 UNL     1      -0.833  -8.355  -6.288  1.00  0.00           C  
HETATM   55  C36 UNL     1      -1.203  -9.286  -7.240  1.00  0.00           C  
HETATM   56  N5  UNL     1      -0.295  -9.976  -8.069  1.00  0.00           N  
HETATM   57  N6  UNL     1      -2.525  -9.517  -7.353  1.00  0.00           N  
HETATM   58  C37 UNL     1      -3.443  -8.894  -6.598  1.00  0.00           C  
HETATM   59  N7  UNL     1      -3.050  -7.984  -5.669  1.00  0.00           N  
HETATM   60  C38 UNL     1      -1.764  -7.699  -5.496  1.00  0.00           C  
HETATM   61  C39 UNL     1      -3.135  -6.178  -3.492  1.00  0.00           C  
HETATM   62  O13 UNL     1      -3.769  -5.424  -4.483  1.00  0.00           O  
HETATM   63  C40 UNL     1      -3.339  -5.533  -2.112  1.00  0.00           C  
HETATM   64  O14 UNL     1      -3.946  -4.293  -2.338  1.00  0.00           O  
HETATM   65  P3  UNL     1      -5.441  -4.162  -1.581  1.00  0.00           P  
HETATM   66  O15 UNL     1      -5.422  -4.632  -0.146  1.00  0.00           O  
HETATM   67  O16 UNL     1      -5.884  -2.529  -1.563  1.00  0.00           O  
HETATM   68  O17 UNL     1      -6.578  -5.020  -2.495  1.00  0.00           O  
HETATM   69  H1  UNL     1       4.873   8.619  -4.193  1.00  0.00           H  
HETATM   70  H2  UNL     1       6.529   8.278  -3.466  1.00  0.00           H  
HETATM   71  H3  UNL     1       5.745   7.080  -4.547  1.00  0.00           H  
HETATM   72  H4  UNL     1       4.241   7.961  -2.072  1.00  0.00           H  
HETATM   73  H5  UNL     1       6.203   5.625  -2.051  1.00  0.00           H  
HETATM   74  H6  UNL     1       5.446   6.524  -0.644  1.00  0.00           H  
HETATM   75  H7  UNL     1       6.713   7.283  -1.655  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.222   6.623  -3.938  1.00  0.00           H  
HETATM   77  H9  UNL     1       4.516   5.433  -3.818  1.00  0.00           H  
HETATM   78  H10 UNL     1       3.700   4.802  -1.516  1.00  0.00           H  
HETATM   79  H11 UNL     1       2.492   4.659  -2.820  1.00  0.00           H  
HETATM   80  H12 UNL     1       1.515   6.828  -2.158  1.00  0.00           H  
HETATM   81  H13 UNL     1       2.788   6.976  -0.850  1.00  0.00           H  
HETATM   82  H14 UNL     1       0.803   4.695  -1.179  1.00  0.00           H  
HETATM   83  H15 UNL     1       2.076   4.787   0.089  1.00  0.00           H  
HETATM   84  H16 UNL     1      -0.274   6.703  -0.387  1.00  0.00           H  
HETATM   85  H17 UNL     1       0.949   7.019   0.847  1.00  0.00           H  
HETATM   86  H18 UNL     1      -0.975   4.638   0.626  1.00  0.00           H  
HETATM   87  H19 UNL     1      -1.081   6.038   1.804  1.00  0.00           H  
HETATM   88  H20 UNL     1       1.055   3.821   1.797  1.00  0.00           H  
HETATM   89  H21 UNL     1      -0.412   4.067   2.879  1.00  0.00           H  
HETATM   90  H22 UNL     1       1.931   6.035   2.639  1.00  0.00           H  
HETATM   91  H23 UNL     1       0.506   6.145   3.753  1.00  0.00           H  
HETATM   92  H24 UNL     1       2.496   5.255   4.840  1.00  0.00           H  
HETATM   93  H25 UNL     1       2.632   3.928   3.606  1.00  0.00           H  
HETATM   94  H26 UNL     1       0.507   2.990   4.236  1.00  0.00           H  
HETATM   95  H27 UNL     1       0.274   4.322   5.513  1.00  0.00           H  
HETATM   96  H28 UNL     1       2.620   2.409   5.381  1.00  0.00           H  
HETATM   97  H29 UNL     1       2.331   3.662   6.624  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.284   2.583   7.378  1.00  0.00           H  
HETATM   99  H31 UNL     1       1.749   1.476   7.493  1.00  0.00           H  
HETATM  100  H32 UNL     1       1.101   0.501   5.261  1.00  0.00           H  
HETATM  101  H33 UNL     1      -0.345   1.515   5.234  1.00  0.00           H  
HETATM  102  H34 UNL     1      -0.857  -0.832   5.946  1.00  0.00           H  
HETATM  103  H35 UNL     1       0.161  -0.581   7.370  1.00  0.00           H  
HETATM  104  H36 UNL     1      -2.282  -0.333   7.741  1.00  0.00           H  
HETATM  105  H37 UNL     1      -1.386   1.110   8.271  1.00  0.00           H  
HETATM  106  H38 UNL     1      -5.173   2.008   4.829  1.00  0.00           H  
HETATM  107  H39 UNL     1      -3.680   2.437   3.923  1.00  0.00           H  
HETATM  108  H40 UNL     1      -5.559   1.678   2.376  1.00  0.00           H  
HETATM  109  H41 UNL     1      -5.683   0.199   3.363  1.00  0.00           H  
HETATM  110  H42 UNL     1      -3.938  -0.696   2.085  1.00  0.00           H  
HETATM  111  H43 UNL     1      -1.294  -0.397   1.584  1.00  0.00           H  
HETATM  112  H44 UNL     1      -2.038  -0.013  -0.004  1.00  0.00           H  
HETATM  113  H45 UNL     1      -1.046   2.277   0.146  1.00  0.00           H  
HETATM  114  H46 UNL     1      -0.329   1.828   1.751  1.00  0.00           H  
HETATM  115  H47 UNL     1       0.805   1.365  -0.876  1.00  0.00           H  
HETATM  116  H48 UNL     1       3.368  -0.576   0.457  1.00  0.00           H  
HETATM  117  H49 UNL     1       3.532   0.696  -1.281  1.00  0.00           H  
HETATM  118  H50 UNL     1       3.596  -1.919  -2.460  1.00  0.00           H  
HETATM  119  H51 UNL     1       3.561  -3.536  -1.682  1.00  0.00           H  
HETATM  120  H52 UNL     1       4.509  -2.124  -0.940  1.00  0.00           H  
HETATM  121  H53 UNL     1       0.242  -1.819  -1.418  1.00  0.00           H  
HETATM  122  H54 UNL     1       1.497  -1.115  -2.500  1.00  0.00           H  
HETATM  123  H55 UNL     1       1.358  -2.898  -2.432  1.00  0.00           H  
HETATM  124  H56 UNL     1       0.927  -2.888   0.633  1.00  0.00           H  
HETATM  125  H57 UNL     1       1.945  -4.031  -0.264  1.00  0.00           H  
HETATM  126  H58 UNL     1       1.475  -3.359   4.321  1.00  0.00           H  
HETATM  127  H59 UNL     1      -0.739  -7.564   1.485  1.00  0.00           H  
HETATM  128  H60 UNL     1      -2.330  -4.833   0.414  1.00  0.00           H  
HETATM  129  H61 UNL     1      -1.952  -6.588   0.052  1.00  0.00           H  
HETATM  130  H62 UNL     1      -1.619  -4.292  -1.971  1.00  0.00           H  
HETATM  131  H63 UNL     1      -1.470  -4.918  -3.914  1.00  0.00           H  
HETATM  132  H64 UNL     1       1.018  -6.471  -4.484  1.00  0.00           H  
HETATM  133  H65 UNL     1       0.491 -10.517  -7.678  1.00  0.00           H  
HETATM  134  H66 UNL     1      -0.421  -9.941  -9.096  1.00  0.00           H  
HETATM  135  H67 UNL     1      -4.508  -9.131  -6.745  1.00  0.00           H  
HETATM  136  H68 UNL     1      -3.464  -7.220  -3.460  1.00  0.00           H  
HETATM  137  H69 UNL     1      -3.437  -4.490  -4.435  1.00  0.00           H  
HETATM  138  H70 UNL     1      -3.935  -6.198  -1.460  1.00  0.00           H  
HETATM  139  H71 UNL     1      -5.127  -1.961  -1.850  1.00  0.00           H  
HETATM  140  H72 UNL     1      -6.662  -4.589  -3.383  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    4   72
CONECT    3   73   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8   82   83
CONECT    8    9   84   85
CONECT    9   10   86   87
CONECT   10   11   88   89
CONECT   11   12   90   91
CONECT   12   13   92   93
CONECT   13   14   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17  100  101
CONECT   17   18  102  103
CONECT   18   19  104  105
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  106  107
CONECT   23   24  108  109
CONECT   24   25  110
CONECT   25   26   26   27
CONECT   27   28  111  112
CONECT   28   29  113  114
CONECT   29   30  115
CONECT   30   31   31   32
CONECT   32   33   34  116
CONECT   33  117
CONECT   34   35   36   37
CONECT   35  118  119  120
CONECT   36  121  122  123
CONECT   37   38  124  125
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  126
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  127
CONECT   46   47
CONECT   47   48  128  129
CONECT   48   49   63  130
CONECT   49   50
CONECT   50   51   61  131
CONECT   51   52   60
CONECT   52   53   53  132
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  133  134
CONECT   57   58   58
CONECT   58   59  135
CONECT   59   60   60
CONECT   61   62   63  136
CONECT   62  137
CONECT   63   64  138
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  139
CONECT   68  140
END

HMDB0112249
     RDKit          3D
Isononadecanoyl-CoA
140142  0  0  0  0  0  0  0  0999 V2000
    5.5708    7.8552   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    7.1951   -2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    6.6060   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    6.1541   -3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    5.3867   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    6.2914   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    5.4007   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    6.2131    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    5.3691    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    4.5779    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.4244    3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.5816    4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.7007    4.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.9189    5.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    1.9783    6.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.9768    5.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.0455    6.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    0.5220    7.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.2911    6.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    2.4938    6.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.3993    5.1875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    1.6202    4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.9527    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.3429    2.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.0442    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    2.3094    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4210    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.4435    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    0.9345    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.1372    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.6718    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.6224   -0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6789    0.2114   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -2.0271   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.4397   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.9632   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -3.0384    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -3.1018    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -4.2289    2.4848 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.5715   -4.6036    3.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -3.4445    3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -5.6016    1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -5.5153    1.6582 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4994   -4.4183    2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -6.9808    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -5.3350    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -5.5309   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -5.3139   -1.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1722   -6.2135   -2.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -5.9908   -3.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0996   -6.8668   -4.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -6.9997   -4.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.9059   -5.9369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -8.3554   -6.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -9.2858   -7.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -9.9761   -8.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -9.5171   -7.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -8.8943   -6.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -7.9842   -5.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -7.6989   -5.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -6.1776   -3.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7690   -5.4240   -4.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -5.5330   -2.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9465   -4.2934   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -4.1616   -1.5810 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4222   -4.6320   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842   -2.5293   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -5.0204   -2.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    8.6194   -4.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    8.2782   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    7.0796   -4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    7.9611   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    5.6253   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    6.5237   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    7.2829   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    6.6234   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    5.4330   -3.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    4.8017   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    4.6588   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    6.8284   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    6.9756   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    4.6950   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    4.7874    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    6.7032   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    7.0190    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    4.6381    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    6.0380    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.8208    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    4.0672    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    6.0347    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    6.1451    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    5.2555    4.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321    3.9277    3.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    2.9904    4.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    4.3217    5.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.4089    5.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    3.6616    6.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.5833    7.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    1.4760    7.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    0.5008    5.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    1.5152    5.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.8319    5.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -0.5806    7.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -0.3331    7.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    1.1097    8.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.0079    4.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    2.4365    3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    1.6778    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    0.1991    3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -0.6957    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.3965    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -0.0132   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    2.2769    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.8283    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    1.3651   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -0.5761    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    0.6956   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -1.9186   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -3.5362   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -2.1240   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -1.8188   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -1.1146   -2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -2.8979   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -2.8883    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -4.0313   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -3.3594    4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -7.5638    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -4.8330    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -6.5882    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4703   -4.9182   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4905  -10.5166   -7.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -9.9406   -9.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1274   -1.9610   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623   -4.5889   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

Synonyms

Value	Source
isononadecanoyl-coenzyme A	SMPDB, HMDB
17-methyloctadecanoyl-CoA	SMPDB, HMDB
17-methyloctadecanoyl-coenzyme A	SMPDB, HMDB
CoA(i-19:0)	SMPDB, HMDB
isononadecanoyl-CoA	SMPDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator, HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(17-methyloctadecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator, HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(17-methyloctadecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator, HMDB

Molecular Formula

C₄₀H₇₂N₇O₁₇P₃S

Average Mass

1048.03

Monoisotopic Mass

1047.391826054

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C40H72N7O17P3S/c1-28(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1

InChI Key

AXKMONXYDZCRKO-ZOUGCNRJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	2.95	ALOGPS
logP	1.77	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	250.4 m³·mol⁻¹	ChemAxon
Polarizability	108.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-22:0/i-19:0)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-24:0/i-19:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/10:0/i-19:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/12:0/i-19:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/13:0/i-19:0)

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0021320	1-hexadecanoyl-sn-glycerol 3-phosphate	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021387	LPA(16:1(9Z)/0:0)	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021792	Isononadecanoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021877	Isononadecanoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021898	LPA(12:0/0:0)	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0021996	Isononadecanoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0022024	Glycerol 3-phosphate	Coenzyme A	Glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0022068	Isononadecanoyl-CoA	Coenzyme A	1-acyl-sn-glycerol-3-phosphate acyltransferase	Acylation	PathBank	31602464
MMDBr0038851	Isononadecanoyl-CoA	17-Methylstearate	Thioesterase TesA	Hydrolysis	RHEA	34755880

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

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

External Links

HMDB ID

HMDB0112249

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

131819686

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Isononadecanoyl-CoA (MMDBc0053376)

MOL for #<Metabolite:0x000055c798980d18>

3D MOL for #<Metabolite:0x000055c798980d18>

3D SDF for #<Metabolite:0x000055c798980d18>

3D-SDF for #<Metabolite:0x000055c798980d18>

PDB for #<Metabolite:0x000055c798980d18>

3D PDB for #<Metabolite:0x000055c798980d18>

SMILES for #<Metabolite:0x000055c798980d18>

INCHI for #<Metabolite:0x000055c798980d18>

Structure for #<Metabolite:0x000055c798980d18>

3D Structure for #<Metabolite:0x000055c798980d18>