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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-08-15 20:50:36 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0100001

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anteisotridecanoyl-CoA

Description

Anteisotridecanoyl-CoA belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Anteisotridecanoyl-CoA is a strong basic compound (based on its pKa).

Structure

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


  Mrv1652308121721282D          

 62 64  0  0  1  0            999 V2000
   13.4074   -3.4594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7400   -2.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1525   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0725   -3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3275   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6374   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -7.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -7.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -6.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -5.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -5.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -4.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -4.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -3.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -3.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175   -5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675   -5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -5.7364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -6.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -3.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5196   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -4.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3481   -2.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -4.5814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -3.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191   -7.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6914   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4058   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1204   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8348   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9782   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6926   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -8.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2636   -6.6753    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 60  1  0  0  0  0
 60 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
 60 61  2  0  0  0  0
 57 62  1  0  0  0  0
M  END

HMDB0100001
     RDKit          3D
Anteisotridecanoyl-CoA
122124  0  0  0  0  0  0  0  0999 V2000
   13.4112    1.3208    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986    0.1642   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951   -0.0115   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890    1.3742   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585   -0.9818   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559   -2.4231   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810   -2.8804   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.3813   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -2.9145   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -2.3412   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -2.7260   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -2.2627    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -0.7910    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.3708    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.2920   -0.1831 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    2.0313   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    2.6174   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.2200   -0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    2.6453    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    3.3455    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    2.2647    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    2.8881    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.6348    2.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.3697    2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    0.3796    2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.1368    3.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2197    3.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    1.4081    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    2.8361    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    1.0772    3.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.4356    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    0.7462    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.2426   -1.0273 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5445   -1.2883   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.6462   -2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -1.1029   -0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -0.4048   -1.8026 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8833    0.9173   -2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315   -1.4515   -3.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6527   -0.1367   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783   -0.0630    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6311    0.1831    1.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2974    1.3546    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6431    1.1357    1.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2917    1.2339   -0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7193    1.4528   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6780    1.4639   -2.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8733    1.2522   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1747    1.1660   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4165    1.3175   -3.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1332    0.9393   -1.3653 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8778    0.7995   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6314    0.8777    0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6246    1.1067   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8767   -0.2646    1.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9162   -0.2742    2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5938   -0.9444    1.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3188   -2.0865    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837   -3.3986    0.7008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1076   -4.7021    1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9589   -3.4964    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3347   -3.2139   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4335    1.1855    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0082    2.2730    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3097    1.3011    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7029   -0.6968    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4577    0.4775    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9074   -0.1667   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3521    2.0034   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3894    1.2115   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481    1.7131   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9713   -0.5878   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348   -0.8273   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4935   -2.9774   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1021   -2.8673   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387   -4.0357   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402   -2.6313    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305   -2.6860    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0642   -1.2861   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5187   -2.5814   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -4.0288   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716   -1.2624   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -2.7583   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803   -3.8491   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795   -2.3472    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -2.7247    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -2.6903   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061    2.6038   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    2.3013    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194    2.3502   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    3.7440   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    1.6422   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    2.6594   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    1.1607    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    3.9789    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.4662    2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.4781    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.7673    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.2123    4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    3.0321    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    3.0377    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    3.5167    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    1.9274    3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    0.9816    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1530    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.4081    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -0.5615    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.2900   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -1.9565   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021   -1.0749    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    0.7246    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4132    0.2360    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0748    1.9079    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6735    1.5987   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8566    0.7939   -4.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1682    1.9650   -3.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7166    0.6163    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7238   -0.7690    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0792    0.6544    3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7733   -1.1115   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2395   -2.6351   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4052   -3.4675   -0.3659 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
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 26 98  1  1
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 29100  1  0
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 30103  1  0
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 35108  1  0
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 41110  1  0
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 42112  1  1
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 50116  1  0
 52117  1  0
 55118  1  6
 56119  1  0
 57120  1  6
 61121  1  0
 62122  1  0
M  END


  Mrv1652308121721282D          

 62 64  0  0  1  0            999 V2000
   13.4074   -3.4594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7400   -2.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1525   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0725   -3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3275   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6374   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -7.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -7.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -6.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -5.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -5.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8795   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -4.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8795   -3.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6675   -5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8424   -6.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -3.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5196   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -4.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3481   -2.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -4.5814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -3.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191   -7.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6914   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4058   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1204   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8348   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9782   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6926   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -8.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2636   -6.6753    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 60  1  0  0  0  0
 60 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
 60 61  2  0  0  0  0
 57 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0100001

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCCCC(=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/C34H60N7O17P3S/c1-5-22(2)12-10-8-6-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t22?,23-,27-,28-,29+,33-/m1/s1

> <INCHI_KEY>
PRCFQVOZXKIBSF-UZDIFWIKSA-N

> <FORMULA>
C34H60N7O17P3S

> <MOLECULAR_WEIGHT>
963.87

> <EXACT_MASS>
963.297925668

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
95.41110497420762

> <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-[(10-methyldodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
-0.8929461848146272

> <ALOGPS_LOGS>
-2.60

> <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>
222.79250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+00 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-[(10-methyldodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0100001
     RDKit          3D
Anteisotridecanoyl-CoA
122124  0  0  0  0  0  0  0  0999 V2000
   13.4112    1.3208    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986    0.1642   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951   -0.0115   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890    1.3742   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585   -0.9818   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559   -2.4231   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810   -2.8804   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.3813   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -2.9145   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -2.3412   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -2.7260   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -2.2627    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -0.7910    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.3708    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.2920   -0.1831 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    2.0313   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    2.6174   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.2200   -0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    2.6453    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    3.3455    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    2.2647    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    2.8881    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.6348    2.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.3697    2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    0.3796    2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.1368    3.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2197    3.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    1.4081    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    2.8361    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    1.0772    3.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8716   -1.2624   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2091    3.9789    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.4662    2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.4781    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.7673    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4470    0.4081    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -0.5615    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.2900   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -1.9565   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021   -1.0749    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    0.7246    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4132    0.2360    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7238   -0.7690    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7733   -1.1115   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4052   -3.4675   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-AUG-17         0                                  
HETATM    1  C   UNK     0      25.027  -6.458   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.781  -5.552   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.551  -7.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.535  -6.458   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.011  -7.922   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.456  -9.168   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.435 -14.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.822 -14.771   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.102 -14.771   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.768 -14.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.434 -14.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.154 -11.691   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.768 -12.461   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.154 -10.151   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       8.487 -10.151   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.821  -9.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.488  -7.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.384  -5.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.154  -7.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.924  -5.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.821  -7.841   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.487  -7.071   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.822  -7.071   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.902  -7.071   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.982  -7.071   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.362  -5.531   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.362  -8.611   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.442  -5.531   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.442  -8.611   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      15.362  -7.071   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      18.442  -7.071   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      21.071  -5.982   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.106  -9.168   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      20.566 -10.708   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      23.646 -10.708   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      22.106 -10.708   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      22.106 -12.248   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      26.492  -5.982   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.636  -7.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.118  -4.575   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.970  -6.242   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      27.636  -8.552   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      28.650  -4.736   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      30.304  -7.012   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.970  -9.322   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      30.304  -8.552   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      31.637  -6.242   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      15.156 -14.001   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      17.823 -14.001   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.156 -14.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.490 -14.001   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.824 -14.771   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.157 -14.001   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.491 -14.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.825 -14.001   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.159 -14.771   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.492 -14.001   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.826 -14.771   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.160 -14.001   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.489 -14.771   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.489 -16.311   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      28.492 -12.461   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   60                                                       
CONECT   49   60   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   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   48   49   61                                                  
CONECT   61   60                                                            
CONECT   62   57                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0100001
HETATM    1  C1  UNL     1      13.411   1.321   0.469  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.499   0.164  -0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.795  -0.011  -1.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.489   1.374  -2.108  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.058  -0.982  -2.268  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.056  -2.423  -2.028  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.481  -2.880  -0.742  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.048  -2.381  -0.617  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.167  -2.914  -1.711  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.754  -2.341  -1.563  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.186  -2.726  -0.247  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.792  -2.263   0.036  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.674  -0.791   0.091  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.532  -0.371   0.355  1.00  0.00           O  
HETATM   15  S1  UNL     1       6.988   0.292  -0.183  1.00  0.00           S  
HETATM   16  C14 UNL     1       6.730   2.031  -0.015  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.761   2.617  -0.970  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.397   2.220  -0.741  1.00  0.00           N  
HETATM   19  C16 UNL     1       3.791   2.645   0.459  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.408   3.346   1.303  1.00  0.00           O  
HETATM   21  C17 UNL     1       2.363   2.265   0.760  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.959   2.888   2.055  1.00  0.00           C  
HETATM   23  N2  UNL     1       0.631   2.635   2.511  1.00  0.00           N  
HETATM   24  C19 UNL     1       0.094   1.370   2.780  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.866   0.380   2.593  1.00  0.00           O  
HETATM   26  C20 UNL     1      -1.262   1.137   3.258  1.00  0.00           C  
HETATM   27  O4  UNL     1      -1.344  -0.220   3.695  1.00  0.00           O  
HETATM   28  C21 UNL     1      -2.388   1.408   2.316  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.442   2.836   1.845  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.694   1.077   3.083  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.404   0.436   1.131  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.485   0.746   0.303  1.00  0.00           O  
HETATM   33  P1  UNL     1      -3.641  -0.243  -1.027  1.00  0.00           P  
HETATM   34  O6  UNL     1      -2.545  -1.288  -1.129  1.00  0.00           O  
HETATM   35  O7  UNL     1      -3.747   0.646  -2.470  1.00  0.00           O  
HETATM   36  O8  UNL     1      -5.094  -1.103  -0.856  1.00  0.00           O  
HETATM   37  P2  UNL     1      -6.282  -0.405  -1.803  1.00  0.00           P  
HETATM   38  O9  UNL     1      -5.883   0.917  -2.407  1.00  0.00           O  
HETATM   39  O10 UNL     1      -6.632  -1.452  -3.092  1.00  0.00           O  
HETATM   40  O11 UNL     1      -7.653  -0.137  -0.851  1.00  0.00           O  
HETATM   41  C25 UNL     1      -7.378  -0.063   0.493  1.00  0.00           C  
HETATM   42  C26 UNL     1      -8.631   0.183   1.261  1.00  0.00           C  
HETATM   43  O12 UNL     1      -9.297   1.355   0.934  1.00  0.00           O  
HETATM   44  C27 UNL     1     -10.643   1.136   1.040  1.00  0.00           C  
HETATM   45  N3  UNL     1     -11.292   1.234  -0.279  1.00  0.00           N  
HETATM   46  C28 UNL     1     -10.719   1.453  -1.459  1.00  0.00           C  
HETATM   47  N4  UNL     1     -11.678   1.464  -2.388  1.00  0.00           N  
HETATM   48  C29 UNL     1     -12.873   1.252  -1.814  1.00  0.00           C  
HETATM   49  C30 UNL     1     -14.175   1.166  -2.283  1.00  0.00           C  
HETATM   50  N5  UNL     1     -14.416   1.318  -3.662  1.00  0.00           N  
HETATM   51  N6  UNL     1     -15.133   0.939  -1.365  1.00  0.00           N  
HETATM   52  C31 UNL     1     -14.878   0.799  -0.062  1.00  0.00           C  
HETATM   53  N7  UNL     1     -13.631   0.878   0.420  1.00  0.00           N  
HETATM   54  C32 UNL     1     -12.625   1.107  -0.473  1.00  0.00           C  
HETATM   55  C33 UNL     1     -10.877  -0.265   1.561  1.00  0.00           C  
HETATM   56  O13 UNL     1     -10.916  -0.274   2.950  1.00  0.00           O  
HETATM   57  C34 UNL     1      -9.594  -0.944   1.050  1.00  0.00           C  
HETATM   58  O14 UNL     1      -9.319  -2.087   1.766  1.00  0.00           O  
HETATM   59  P3  UNL     1      -9.384  -3.399   0.701  1.00  0.00           P  
HETATM   60  O15 UNL     1      -9.108  -4.702   1.427  1.00  0.00           O  
HETATM   61  O16 UNL     1     -10.959  -3.496   0.041  1.00  0.00           O  
HETATM   62  O17 UNL     1      -8.335  -3.214  -0.613  1.00  0.00           O  
HETATM   63  H1  UNL     1      14.433   1.186   0.132  1.00  0.00           H  
HETATM   64  H2  UNL     1      13.008   2.273   0.109  1.00  0.00           H  
HETATM   65  H3  UNL     1      13.310   1.301   1.576  1.00  0.00           H  
HETATM   66  H4  UNL     1      12.703  -0.697   0.637  1.00  0.00           H  
HETATM   67  H5  UNL     1      11.458   0.477   0.126  1.00  0.00           H  
HETATM   68  H6  UNL     1      13.907  -0.167  -1.618  1.00  0.00           H  
HETATM   69  H7  UNL     1      13.352   2.003  -1.865  1.00  0.00           H  
HETATM   70  H8  UNL     1      12.389   1.211  -3.194  1.00  0.00           H  
HETATM   71  H9  UNL     1      11.548   1.713  -1.681  1.00  0.00           H  
HETATM   72  H10 UNL     1      10.971  -0.588  -2.332  1.00  0.00           H  
HETATM   73  H11 UNL     1      12.435  -0.827  -3.343  1.00  0.00           H  
HETATM   74  H12 UNL     1      11.493  -2.977  -2.865  1.00  0.00           H  
HETATM   75  H13 UNL     1      13.102  -2.867  -2.131  1.00  0.00           H  
HETATM   76  H14 UNL     1      11.439  -4.036  -0.739  1.00  0.00           H  
HETATM   77  H15 UNL     1      12.040  -2.631   0.142  1.00  0.00           H  
HETATM   78  H16 UNL     1       9.731  -2.686   0.408  1.00  0.00           H  
HETATM   79  H17 UNL     1      10.064  -1.286  -0.628  1.00  0.00           H  
HETATM   80  H18 UNL     1       9.519  -2.581  -2.702  1.00  0.00           H  
HETATM   81  H19 UNL     1       9.098  -4.029  -1.663  1.00  0.00           H  
HETATM   82  H20 UNL     1       7.872  -1.262  -1.705  1.00  0.00           H  
HETATM   83  H21 UNL     1       7.122  -2.758  -2.399  1.00  0.00           H  
HETATM   84  H22 UNL     1       7.180  -3.849  -0.173  1.00  0.00           H  
HETATM   85  H23 UNL     1       7.880  -2.347   0.570  1.00  0.00           H  
HETATM   86  H24 UNL     1       5.428  -2.725   1.001  1.00  0.00           H  
HETATM   87  H25 UNL     1       5.089  -2.690  -0.727  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.706   2.604  -0.156  1.00  0.00           H  
HETATM   89  H27 UNL     1       6.392   2.301   1.031  1.00  0.00           H  
HETATM   90  H28 UNL     1       6.019   2.350  -2.026  1.00  0.00           H  
HETATM   91  H29 UNL     1       5.790   3.744  -0.916  1.00  0.00           H  
HETATM   92  H30 UNL     1       3.841   1.642  -1.406  1.00  0.00           H  
HETATM   93  H31 UNL     1       1.759   2.659  -0.081  1.00  0.00           H  
HETATM   94  H32 UNL     1       2.334   1.161   0.821  1.00  0.00           H  
HETATM   95  H33 UNL     1       2.209   3.979   2.040  1.00  0.00           H  
HETATM   96  H34 UNL     1       2.656   2.466   2.838  1.00  0.00           H  
HETATM   97  H35 UNL     1      -0.000   3.478   2.680  1.00  0.00           H  
HETATM   98  H36 UNL     1      -1.386   1.767   4.182  1.00  0.00           H  
HETATM   99  H37 UNL     1      -1.825  -0.212   4.553  1.00  0.00           H  
HETATM  100  H38 UNL     1      -3.396   3.032   1.278  1.00  0.00           H  
HETATM  101  H39 UNL     1      -1.650   3.038   1.100  1.00  0.00           H  
HETATM  102  H40 UNL     1      -2.327   3.517   2.687  1.00  0.00           H  
HETATM  103  H41 UNL     1      -3.835   1.927   3.788  1.00  0.00           H  
HETATM  104  H42 UNL     1      -4.550   0.982   2.404  1.00  0.00           H  
HETATM  105  H43 UNL     1      -3.612   0.153   3.652  1.00  0.00           H  
HETATM  106  H44 UNL     1      -1.447   0.408   0.616  1.00  0.00           H  
HETATM  107  H45 UNL     1      -2.606  -0.562   1.568  1.00  0.00           H  
HETATM  108  H46 UNL     1      -2.989   1.290  -2.549  1.00  0.00           H  
HETATM  109  H47 UNL     1      -7.473  -1.956  -2.907  1.00  0.00           H  
HETATM  110  H48 UNL     1      -7.002  -1.075   0.802  1.00  0.00           H  
HETATM  111  H49 UNL     1      -6.631   0.725   0.739  1.00  0.00           H  
HETATM  112  H50 UNL     1      -8.413   0.236   2.368  1.00  0.00           H  
HETATM  113  H51 UNL     1     -11.075   1.908   1.693  1.00  0.00           H  
HETATM  114  H52 UNL     1      -9.673   1.599  -1.666  1.00  0.00           H  
HETATM  115  H53 UNL     1     -13.857   0.794  -4.393  1.00  0.00           H  
HETATM  116  H54 UNL     1     -15.168   1.965  -3.967  1.00  0.00           H  
HETATM  117  H55 UNL     1     -15.717   0.616   0.629  1.00  0.00           H  
HETATM  118  H56 UNL     1     -11.724  -0.769   1.096  1.00  0.00           H  
HETATM  119  H57 UNL     1     -11.079   0.654   3.297  1.00  0.00           H  
HETATM  120  H58 UNL     1      -9.773  -1.112  -0.021  1.00  0.00           H  
HETATM  121  H59 UNL     1     -11.240  -2.635  -0.341  1.00  0.00           H  
HETATM  122  H60 UNL     1      -7.405  -3.467  -0.366  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4    5   68
CONECT    4   69   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   80   81
CONECT   10   11   82   83
CONECT   11   12   84   85
CONECT   12   13   86   87
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   88   89
CONECT   17   18   90   91
CONECT   18   19   92
CONECT   19   20   20   21
CONECT   21   22   93   94
CONECT   22   23   95   96
CONECT   23   24   97
CONECT   24   25   25   26
CONECT   26   27   28   98
CONECT   27   99
CONECT   28   29   30   31
CONECT   29  100  101  102
CONECT   30  103  104  105
CONECT   31   32  106  107
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  108
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  109
CONECT   40   41
CONECT   41   42  110  111
CONECT   42   43   57  112
CONECT   43   44
CONECT   44   45   55  113
CONECT   45   46   54
CONECT   46   47   47  114
CONECT   47   48
CONECT   48   49   49   54
CONECT   49   50   51
CONECT   50  115  116
CONECT   51   52   52
CONECT   52   53  117
CONECT   53   54   54
CONECT   55   56   57  118
CONECT   56  119
CONECT   57   58  120
CONECT   58   59
CONECT   59   60   60   61   62
CONECT   61  121
CONECT   62  122
END

HMDB0100001
     RDKit          3D
Anteisotridecanoyl-CoA
122124  0  0  0  0  0  0  0  0999 V2000
   13.4112    1.3208    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986    0.1642   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951   -0.0115   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890    1.3742   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585   -0.9818   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559   -2.4231   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810   -2.8804   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.3813   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -2.9145   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -2.3412   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -2.7260   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -2.2627    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -0.7910    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.3708    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.2920   -0.1831 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    2.0313   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    2.6174   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.2200   -0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    2.6453    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    3.3455    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    2.2647    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    2.8881    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.6348    2.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.3697    2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    0.3796    2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.1368    3.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2197    3.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    1.4081    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    2.8361    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    1.0772    3.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.4356    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    0.7462    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.2426   -1.0273 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5445   -1.2883   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.6462   -2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -1.1029   -0.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -0.4048   -1.8026 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8833    0.9173   -2.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315   -1.4515   -3.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6527   -0.1367   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783   -0.0630    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6311    0.1831    1.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2974    1.3546    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6431    1.1357    1.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2917    1.2339   -0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7193    1.4528   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6780    1.4639   -2.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8733    1.2522   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1747    1.1660   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4165    1.3175   -3.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1332    0.9393   -1.3653 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8778    0.7995   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6314    0.8777    0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6246    1.1067   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8767   -0.2646    1.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9162   -0.2742    2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5938   -0.9444    1.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3188   -2.0865    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837   -3.3986    0.7008 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1076   -4.7021    1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9589   -3.4964    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3347   -3.2139   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4335    1.1855    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0082    2.2730    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3097    1.3011    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7029   -0.6968    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4577    0.4775    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9074   -0.1667   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3521    2.0034   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3894    1.2115   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481    1.7131   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9713   -0.5878   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348   -0.8273   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4935   -2.9774   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1021   -2.8673   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387   -4.0357   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402   -2.6313    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305   -2.6860    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0642   -1.2861   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5187   -2.5814   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -4.0288   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716   -1.2624   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -2.7583   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803   -3.8491   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795   -2.3472    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -2.7247    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -2.6903   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061    2.6038   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    2.3013    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194    2.3502   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    3.7440   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    1.6422   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    2.6594   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    1.1607    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    3.9789    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.4662    2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.4781    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.7673    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.2123    4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    3.0321    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    3.0377    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    3.5167    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    1.9274    3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    0.9816    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.1530    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.4081    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -0.5615    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.2900   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -1.9565   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021   -1.0749    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    0.7246    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4132    0.2360    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0748    1.9079    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6735    1.5987   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8566    0.7939   -4.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1682    1.9650   -3.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7166    0.6163    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7238   -0.7690    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0792    0.6544    3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7733   -1.1115   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2395   -2.6351   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4052   -3.4675   -0.3659 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
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 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
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 47 48  1  0
 48 49  2  0
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 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
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 57 42  1  0
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  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
  9 81  1  0
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 27 99  1  0
 29100  1  0
 29101  1  0
 29102  1  0
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 30104  1  0
 30105  1  0
 31106  1  0
 31107  1  0
 35108  1  0
 39109  1  0
 41110  1  0
 41111  1  0
 42112  1  1
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 46114  1  0
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 57120  1  6
 61121  1  0
 62122  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
anteisotridecanoyl-coenzyme A	SMPDB, HMDB
10-methyldodecanoyl-CoA	SMPDB, HMDB
10-methyldodecanoyl-coenzyme A	SMPDB, HMDB
CoA(a-13:0)	SMPDB, HMDB
anteisotridecanoyl-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-[(10-methyldodecanoyl)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-[(10-methyldodecanoyl)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-[(10-methyldodecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator, HMDB

Chemical Formula

C₃₄H₆₀N₇O₁₇P₃S

Average Molecular Weight

963.87

Monoisotopic Molecular Weight

963.297925668

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-[(10-methyldodecanoyl)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-[(10-methyldodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCC(=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/C34H60N7O17P3S/c1-5-22(2)12-10-8-6-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t22?,23-,27-,28-,29+,33-/m1/s1

InChI Key

PRCFQVOZXKIBSF-UZDIFWIKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated 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

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.51	ALOGPS
logP	-0.89	ChemAxon
logS	-2.6	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	30	ChemAxon
Refractivity	222.79 m³·mol⁻¹	ChemAxon
Polarizability	95.41 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.09	30932474
DeepCCS	[M-H]-	224.437	30932474
DeepCCS	[M-2H]-	259.098	30932474
DeepCCS	[M+Na]+	232.663	30932474
AllCCS	[M+H]+	283.5	32859911
AllCCS	[M+H-H2O]+	284.1	32859911
AllCCS	[M+NH4]+	283.0	32859911
AllCCS	[M+Na]+	282.8	32859911
AllCCS	[M-H]-	284.2	32859911
AllCCS	[M+Na-2H]-	289.9	32859911
AllCCS	[M+HCOO]-	296.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Negative-QTOF	splash10-01sj-2922121304-91dbe26c9a8f1880395b	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Negative-QTOF	splash10-001i-3901100000-2b86bfcfa0d089ae35fd	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-95a9e23a20ccc2bf1af9	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Positive-QTOF	splash10-000i-1911101102-8e719f74132c19a0db36	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Positive-QTOF	splash10-000i-0921300000-65b7430c4dd9e50a5992	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-0722b2889c2470b27755	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Negative-QTOF	splash10-03di-0000000009-884f59a2a0452e36244f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Negative-QTOF	splash10-03fr-4200302409-093855b6897ebc6b9845	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Negative-QTOF	splash10-0570-7205902817-349fd7883cdf9ab52b02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Positive-QTOF	splash10-03di-0000000009-f8e60ddc7f145e90ddc0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Positive-QTOF	splash10-000i-0800000439-0f01ded83243abcaf0dd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Positive-QTOF	splash10-0a4i-0002900000-6db1a2c5d1b11fdaaa24	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(a-13:0/i-12:0/a-15:0/i-12:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/10:0/a-13:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/12:0/a-13:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/13:0/a-13:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/14:0/a-13:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

131808164

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Anteisotridecanoyl-CoA (HMDB0100001)

MOL for HMDB0100001 (Anteisotridecanoyl-CoA)

3D MOL for HMDB0100001 (Anteisotridecanoyl-CoA)

3D SDF for HMDB0100001 (Anteisotridecanoyl-CoA)

3D-SDF for HMDB0100001 (Anteisotridecanoyl-CoA)

PDB for HMDB0100001 (Anteisotridecanoyl-CoA)

3D PDB for HMDB0100001 (Anteisotridecanoyl-CoA)

SMILES for HMDB0100001 (Anteisotridecanoyl-CoA)

INCHI for HMDB0100001 (Anteisotridecanoyl-CoA)

Structure for HMDB0100001 (Anteisotridecanoyl-CoA)

3D Structure for HMDB0100001 (Anteisotridecanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra