Hmdb loader

Showing metabocard for Anteisotridecanoyl-CoA (HMDB0100001)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-08-15 20:50:36 UTC
Update Date2022-03-07 03:18:04 UTC
HMDB IDHMDB0100001
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnteisotridecanoyl-CoA
DescriptionAnteisotridecanoyl-CoA, also known as 10-methyldodecanoyl-CoA or CoA(a-13:0), 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. Based on a literature review a small amount of articles have been published on Anteisotridecanoyl-CoA.
Structure
Data?1563871816
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0100001 (Anteisotridecanoyl-CoA)


  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
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 50 51  1  0  0  0  0
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 53 54  1  0  0  0  0
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 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
Download

3D MOL for HMDB0100001 (Anteisotridecanoyl-CoA)

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
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 37 40  1  0
 40 41  1  0
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 44 55  1  0
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 16 88  1  0
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 26 98  1  1
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 29100  1  0
 29101  1  0
 29102  1  0
 30103  1  0
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 31106  1  0
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 35108  1  0
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 41110  1  0
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 42112  1  1
 44113  1  1
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 50115  1  0
 50116  1  0
 52117  1  0
 55118  1  6
 56119  1  0
 57120  1  6
 61121  1  0
 62122  1  0
M  END
Download

3D SDF for HMDB0100001 (Anteisotridecanoyl-CoA)


  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
> <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

$$$$
Download

3D-SDF for HMDB0100001 (Anteisotridecanoyl-CoA)

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
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   -9.2974    1.3546    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -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
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   -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
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M  END
Download

PDB for HMDB0100001 (Anteisotridecanoyl-CoA)

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
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3D PDB for HMDB0100001 (Anteisotridecanoyl-CoA)

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
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SMILES for HMDB0100001 (Anteisotridecanoyl-CoA)

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
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INCHI for HMDB0100001 (Anteisotridecanoyl-CoA)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Anteisotridecanoyl-coenzyme AHMDB
10-Methyldodecanoyl-CoAHMDB
10-Methyldodecanoyl-coenzyme AHMDB
CoA(a-13:0)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)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateHMDB
(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]butanimidateHMDB
(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 acidHMDB
anteisotridecanoyl-CoASMPDB
Chemical FormulaC34H60N7O17P3S
Average Molecular Weight963.87
Monoisotopic Molecular Weight963.297925668
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 NumberNot 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 KeyPRCFQVOZXKIBSF-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.51ALOGPS
logP-0.89ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity222.79 m³·mol⁻¹ChemAxon
Polarizability95.41 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+226.0930932474
DeepCCS[M-H]-224.43730932474
DeepCCS[M-2H]-259.09830932474
DeepCCS[M+Na]+232.66330932474
AllCCS[M+H]+283.532859911
AllCCS[M+H-H2O]+284.132859911
AllCCS[M+NH4]+283.032859911
AllCCS[M+Na]+282.832859911
AllCCS[M-H]-284.232859911
AllCCS[M+Na-2H]-289.932859911
AllCCS[M+HCOO]-296.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.63 minutes32390414
Predicted by Siyang on May 30, 202212.8893 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.46 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2440.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid121.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid174.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid156.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid173.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid498.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid639.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)788.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid910.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid623.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid903.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid346.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate249.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA84.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water135.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Negative-QTOFsplash10-01sj-2922121304-91dbe26c9a8f1880395b2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Negative-QTOFsplash10-001i-3901100000-2b86bfcfa0d089ae35fd2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-95a9e23a20ccc2bf1af92017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1911101102-8e719f74132c19a0db362017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0921300000-65b7430c4dd9e50a59922017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900100000-0722b2889c2470b277552017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Negative-QTOFsplash10-03di-0000000009-884f59a2a0452e36244f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Negative-QTOFsplash10-03fr-4200302409-093855b6897ebc6b98452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Negative-QTOFsplash10-0570-7205902817-349fd7883cdf9ab52b022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 10V, Positive-QTOFsplash10-03di-0000000009-f8e60ddc7f145e90ddc02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0800000439-0f01ded83243abcaf0dd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisotridecanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0002900000-6db1a2c5d1b11fdaaa242021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74863960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131808164
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.