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Showing metabocard for Anteisopentadecanoyl-CoA (HMDB0100000)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-08-15 19:58:12 UTC
Update Date2022-03-07 03:18:04 UTC
HMDB IDHMDB0100000
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnteisopentadecanoyl-CoA
DescriptionAnteisopentadecanoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Anteisopentadecanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563871816
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0100000 (Anteisopentadecanoyl-CoA)

      
  Mrv1652308131701222D          

 64 66  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
   16.6925   -6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4070   -7.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215   -7.5003    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
 59 62  1  0  0  0  0
 59 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
Download

3D MOL for HMDB0100000 (Anteisopentadecanoyl-CoA)

HMDB0100000
     RDKit          3D
Anteisopentadecanoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
   18.5841   -0.7525    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3529   -0.7885    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    0.6367    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6955    1.5109    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0053    0.7378   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6900    0.0469    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9209    0.5561    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5869   -0.1597    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220    0.0356    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -0.6882    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692   -0.4678   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    0.9028   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6609   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    1.1069   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -0.2152    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3581   -0.4983    1.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.5048   -0.2501 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.9627   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -0.0477   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.7968   -0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.2257    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    0.9636    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.0100    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.9704    1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.5590    0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -1.2113   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -0.1668   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -1.9108   -1.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8822   -1.2094   -2.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -2.2269   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -3.1390   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -2.9240   -2.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -1.0207   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.5338   -1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421   -0.3672   -1.0500 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6603    0.6580   -2.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4024   -1.0598   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    0.4589    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357    1.3137    0.5868 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.2843    1.8782    1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966    2.6131   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5913    0.3699    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4603    0.9885   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6948    0.1496   -0.7978 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3581   -0.0102    0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7204   -0.0604    0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5521    0.0972    1.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9129    0.0637    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4545    0.2356    2.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4628    0.3807    3.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4579    0.5836    4.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6595    0.6748    5.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2488    0.6886    5.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1190    0.6005    4.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0882    0.4037    3.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2726    0.2929    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8117    1.1495   -0.8432 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9709    1.0609   -1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6159    0.8308   -1.7497 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1072   -0.0172   -2.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9236    0.5936   -4.2803 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.3523    1.9910   -4.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9899   -0.4719   -5.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4518    0.6639   -5.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4403   -0.4086    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4218   -0.1396    3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   -1.8010    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256   -1.2121    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5313   -1.3478    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9540    1.0707    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8679    2.2251    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5059    0.9621    3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6252    2.1272    2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4713    0.3448   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8565    1.8295   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0705    0.1974   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8059   -1.0672    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7042    1.6343    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4711    0.3683    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886    0.1905    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8667   -1.2465    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144   -0.4183   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5653    1.1083   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -1.7843    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.5080    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.8552   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -1.1942   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    1.5430   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983    0.9034   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7480    1.9319    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    2.6711   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    1.0853   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    1.8965    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -0.3838   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -1.8259   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.8241   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.3416   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.7741    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.7972    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -2.1012    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -1.4037    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.1214    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -2.4425    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -2.8944   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.9285   -3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -3.9406   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -3.7285   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -2.6149    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -3.6075   -3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -3.5340   -2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -2.1550   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -0.4865   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -0.3719   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3513   -1.7346   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5841    3.2804   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7799    1.9776   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9099    1.1819   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3565   -0.8474   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8997   -0.9822   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5070   -0.0771    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7515    0.1632    6.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4552    1.2435    5.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1806    0.6932    5.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6772    2.0644   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8270    1.5746   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2141    1.7617   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0704   -1.4004   -4.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3428    0.7947   -5.9774 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  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
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 30 33  1  0
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 18 94  1  0
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 23 99  1  0
 23100  1  0
 24101  1  0
 24102  1  0
 25103  1  0
 28104  1  6
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 31106  1  0
 31107  1  0
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 32109  1  0
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 37114  1  0
 41115  1  0
 43116  1  0
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 54123  1  0
 57124  1  1
 58125  1  0
 59126  1  6
 63127  1  0
 64128  1  0
M  END
Download

3D SDF for HMDB0100000 (Anteisopentadecanoyl-CoA)

      
  Mrv1652308131701222D          

 64 66  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
   16.6925   -6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4070   -7.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215   -7.5003    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
 59 62  1  0  0  0  0
 59 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0100000

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCCCCCC(=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/C36H64N7O17P3S/c1-5-24(2)14-12-10-8-6-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24?,25-,29-,30-,31+,35-/m1/s1

> <INCHI_KEY>
DMDFNZDSUOPLQS-ZJHONPRDSA-N

> <FORMULA>
C36H64N7O17P3S

> <MOLECULAR_WEIGHT>
991.92

> <EXACT_MASS>
991.329225797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
99.68924126446348

> <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-[(12-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
-0.0038088548146272133

> <ALOGPS_LOGS>
-2.66

> <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>
231.99450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+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-[(12-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0100000 (Anteisopentadecanoyl-CoA)

HMDB0100000
     RDKit          3D
Anteisopentadecanoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
   18.5841   -0.7525    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3529   -0.7885    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    0.6367    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6955    1.5109    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0053    0.7378   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6900    0.0469    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9209    0.5561    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5869   -0.1597    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220    0.0356    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -0.6882    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692   -0.4678   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    0.9028   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6609   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    1.1069   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -0.2152    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0100000 (Anteisopentadecanoyl-CoA)

HEADER    PROTEIN                                 13-AUG-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-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      31.159 -12.461   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.493 -14.771   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.827 -14.001   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                                                       
CONECT   58   57   59                                                       
CONECT   59   58   62   63                                                  
CONECT   60   48   49   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   59   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END
Download

3D PDB for HMDB0100000 (Anteisopentadecanoyl-CoA)

COMPND    HMDB0100000
HETATM    1  C1  UNL     1      18.584  -0.753   2.223  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.353  -0.788   1.381  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.974   0.637   1.013  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.695   1.511   2.185  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.005   0.738  -0.104  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.690   0.047   0.061  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.921   0.556   1.234  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.587  -0.160   1.396  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.722   0.036   0.200  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.383  -0.688   0.364  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.569  -0.468  -0.848  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.176   0.903  -1.203  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.270   1.661  -0.308  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.893   1.107  -0.139  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.750  -0.215   0.436  1.00  0.00           C  
HETATM   16  O1  UNL     1       7.358  -0.498   1.464  1.00  0.00           O  
HETATM   17  S1  UNL     1       5.733  -1.505  -0.250  1.00  0.00           S  
HETATM   18  C16 UNL     1       4.710  -0.963  -1.631  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.614  -0.048  -1.053  1.00  0.00           C  
HETATM   20  N1  UNL     1       2.859  -0.797  -0.081  1.00  0.00           N  
HETATM   21  C18 UNL     1       1.740  -0.226   0.584  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.444   0.964   0.265  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.019  -1.010   1.557  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.450  -0.970   1.685  1.00  0.00           C  
HETATM   25  N2  UNL     1      -1.178  -1.559   0.627  1.00  0.00           N  
HETATM   26  C21 UNL     1      -1.287  -1.211  -0.704  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.670  -0.167  -1.116  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.043  -1.911  -1.751  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.882  -1.209  -2.975  1.00  0.00           O  
HETATM   30  C23 UNL     1      -3.458  -2.227  -1.560  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.755  -3.139  -0.398  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.919  -2.924  -2.877  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.381  -1.021  -1.385  1.00  0.00           C  
HETATM   34  O5  UNL     1      -5.664  -1.534  -1.225  1.00  0.00           O  
HETATM   35  P1  UNL     1      -6.842  -0.367  -1.050  1.00  0.00           P  
HETATM   36  O6  UNL     1      -6.660   0.658  -2.172  1.00  0.00           O  
HETATM   37  O7  UNL     1      -8.402  -1.060  -1.142  1.00  0.00           O  
HETATM   38  O8  UNL     1      -6.783   0.459   0.419  1.00  0.00           O  
HETATM   39  P2  UNL     1      -8.236   1.314   0.587  1.00  0.00           P  
HETATM   40  O9  UNL     1      -8.284   1.878   1.993  1.00  0.00           O  
HETATM   41  O10 UNL     1      -8.197   2.613  -0.491  1.00  0.00           O  
HETATM   42  O11 UNL     1      -9.591   0.370   0.344  1.00  0.00           O  
HETATM   43  C27 UNL     1     -10.460   0.989  -0.554  1.00  0.00           C  
HETATM   44  C28 UNL     1     -11.695   0.150  -0.798  1.00  0.00           C  
HETATM   45  O12 UNL     1     -12.358  -0.010   0.414  1.00  0.00           O  
HETATM   46  C29 UNL     1     -13.720  -0.060   0.095  1.00  0.00           C  
HETATM   47  N3  UNL     1     -14.552   0.097   1.243  1.00  0.00           N  
HETATM   48  C30 UNL     1     -15.913   0.064   1.155  1.00  0.00           C  
HETATM   49  N4  UNL     1     -16.455   0.236   2.368  1.00  0.00           N  
HETATM   50  C31 UNL     1     -15.463   0.381   3.244  1.00  0.00           C  
HETATM   51  C32 UNL     1     -15.458   0.584   4.612  1.00  0.00           C  
HETATM   52  N5  UNL     1     -16.659   0.675   5.352  1.00  0.00           N  
HETATM   53  N6  UNL     1     -14.249   0.689   5.199  1.00  0.00           N  
HETATM   54  C33 UNL     1     -13.119   0.600   4.492  1.00  0.00           C  
HETATM   55  N7  UNL     1     -13.088   0.404   3.162  1.00  0.00           N  
HETATM   56  C34 UNL     1     -14.273   0.293   2.533  1.00  0.00           C  
HETATM   57  C35 UNL     1     -13.812   1.149  -0.843  1.00  0.00           C  
HETATM   58  O13 UNL     1     -14.971   1.061  -1.583  1.00  0.00           O  
HETATM   59  C36 UNL     1     -12.616   0.831  -1.750  1.00  0.00           C  
HETATM   60  O14 UNL     1     -13.107  -0.017  -2.739  1.00  0.00           O  
HETATM   61  P3  UNL     1     -12.924   0.594  -4.280  1.00  0.00           P  
HETATM   62  O15 UNL     1     -12.352   1.991  -4.300  1.00  0.00           O  
HETATM   63  O16 UNL     1     -11.990  -0.472  -5.199  1.00  0.00           O  
HETATM   64  O17 UNL     1     -14.452   0.664  -5.010  1.00  0.00           O  
HETATM   65  H1  UNL     1      19.440  -0.409   1.630  1.00  0.00           H  
HETATM   66  H2  UNL     1      18.422  -0.140   3.128  1.00  0.00           H  
HETATM   67  H3  UNL     1      18.808  -1.801   2.541  1.00  0.00           H  
HETATM   68  H4  UNL     1      16.526  -1.212   1.990  1.00  0.00           H  
HETATM   69  H5  UNL     1      17.531  -1.348   0.450  1.00  0.00           H  
HETATM   70  H6  UNL     1      17.954   1.071   0.565  1.00  0.00           H  
HETATM   71  H7  UNL     1      15.868   2.225   1.957  1.00  0.00           H  
HETATM   72  H8  UNL     1      16.506   0.962   3.142  1.00  0.00           H  
HETATM   73  H9  UNL     1      17.625   2.127   2.426  1.00  0.00           H  
HETATM   74  H10 UNL     1      16.471   0.345  -1.061  1.00  0.00           H  
HETATM   75  H11 UNL     1      15.857   1.829  -0.318  1.00  0.00           H  
HETATM   76  H12 UNL     1      14.070   0.197  -0.878  1.00  0.00           H  
HETATM   77  H13 UNL     1      14.806  -1.067   0.101  1.00  0.00           H  
HETATM   78  H14 UNL     1      13.704   1.634   1.148  1.00  0.00           H  
HETATM   79  H15 UNL     1      14.471   0.368   2.200  1.00  0.00           H  
HETATM   80  H16 UNL     1      12.089   0.190   2.315  1.00  0.00           H  
HETATM   81  H17 UNL     1      12.867  -1.247   1.528  1.00  0.00           H  
HETATM   82  H18 UNL     1      12.214  -0.418  -0.689  1.00  0.00           H  
HETATM   83  H19 UNL     1      11.565   1.108  -0.015  1.00  0.00           H  
HETATM   84  H20 UNL     1      10.672  -1.784   0.363  1.00  0.00           H  
HETATM   85  H21 UNL     1       9.951  -0.508   1.337  1.00  0.00           H  
HETATM   86  H22 UNL     1      10.193  -0.855  -1.718  1.00  0.00           H  
HETATM   87  H23 UNL     1       8.693  -1.194  -0.867  1.00  0.00           H  
HETATM   88  H24 UNL     1      10.100   1.543  -1.338  1.00  0.00           H  
HETATM   89  H25 UNL     1       8.698   0.903  -2.220  1.00  0.00           H  
HETATM   90  H26 UNL     1       8.748   1.932   0.667  1.00  0.00           H  
HETATM   91  H27 UNL     1       8.123   2.671  -0.808  1.00  0.00           H  
HETATM   92  H28 UNL     1       6.352   1.085  -1.137  1.00  0.00           H  
HETATM   93  H29 UNL     1       6.306   1.897   0.426  1.00  0.00           H  
HETATM   94  H30 UNL     1       5.313  -0.384  -2.366  1.00  0.00           H  
HETATM   95  H31 UNL     1       4.222  -1.826  -2.115  1.00  0.00           H  
HETATM   96  H32 UNL     1       4.057   0.824  -0.540  1.00  0.00           H  
HETATM   97  H33 UNL     1       2.970   0.342  -1.866  1.00  0.00           H  
HETATM   98  H34 UNL     1       3.135  -1.774   0.139  1.00  0.00           H  
HETATM   99  H35 UNL     1       1.432  -0.797   2.608  1.00  0.00           H  
HETATM  100  H36 UNL     1       1.305  -2.101   1.409  1.00  0.00           H  
HETATM  101  H37 UNL     1      -0.767  -1.404   2.695  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.807   0.121   1.826  1.00  0.00           H  
HETATM  103  H39 UNL     1      -1.735  -2.443   0.926  1.00  0.00           H  
HETATM  104  H40 UNL     1      -1.518  -2.894  -1.967  1.00  0.00           H  
HETATM  105  H41 UNL     1      -0.918  -0.929  -3.061  1.00  0.00           H  
HETATM  106  H42 UNL     1      -3.005  -3.941  -0.259  1.00  0.00           H  
HETATM  107  H43 UNL     1      -4.704  -3.729  -0.669  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.025  -2.615   0.536  1.00  0.00           H  
HETATM  109  H45 UNL     1      -3.123  -3.608  -3.223  1.00  0.00           H  
HETATM  110  H46 UNL     1      -4.818  -3.534  -2.672  1.00  0.00           H  
HETATM  111  H47 UNL     1      -4.068  -2.155  -3.664  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.080  -0.486  -0.460  1.00  0.00           H  
HETATM  113  H49 UNL     1      -4.274  -0.372  -2.257  1.00  0.00           H  
HETATM  114  H50 UNL     1      -8.351  -1.735  -1.855  1.00  0.00           H  
HETATM  115  H51 UNL     1      -7.584   3.280  -0.114  1.00  0.00           H  
HETATM  116  H52 UNL     1     -10.780   1.978  -0.102  1.00  0.00           H  
HETATM  117  H53 UNL     1      -9.910   1.182  -1.480  1.00  0.00           H  
HETATM  118  H54 UNL     1     -11.356  -0.847  -1.137  1.00  0.00           H  
HETATM  119  H55 UNL     1     -13.900  -0.982  -0.462  1.00  0.00           H  
HETATM  120  H56 UNL     1     -16.507  -0.077   0.269  1.00  0.00           H  
HETATM  121  H57 UNL     1     -16.751   0.163   6.248  1.00  0.00           H  
HETATM  122  H58 UNL     1     -17.455   1.244   5.017  1.00  0.00           H  
HETATM  123  H59 UNL     1     -12.181   0.693   5.021  1.00  0.00           H  
HETATM  124  H60 UNL     1     -13.677   2.064  -0.270  1.00  0.00           H  
HETATM  125  H61 UNL     1     -14.827   1.575  -2.420  1.00  0.00           H  
HETATM  126  H62 UNL     1     -12.214   1.762  -2.158  1.00  0.00           H  
HETATM  127  H63 UNL     1     -12.070  -1.400  -4.835  1.00  0.00           H  
HETATM  128  H64 UNL     1     -14.343   0.795  -5.977  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4    5   70
CONECT    4   71   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   98
CONECT   21   22   22   23
CONECT   23   24   99  100
CONECT   24   25  101  102
CONECT   25   26  103
CONECT   26   27   27   28
CONECT   28   29   30  104
CONECT   29  105
CONECT   30   31   32   33
CONECT   31  106  107  108
CONECT   32  109  110  111
CONECT   33   34  112  113
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  114
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  115
CONECT   42   43
CONECT   43   44  116  117
CONECT   44   45   59  118
CONECT   45   46
CONECT   46   47   57  119
CONECT   47   48   56
CONECT   48   49   49  120
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   53
CONECT   52  121  122
CONECT   53   54   54
CONECT   54   55  123
CONECT   55   56   56
CONECT   57   58   59  124
CONECT   58  125
CONECT   59   60  126
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  127
CONECT   64  128
END
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SMILES for HMDB0100000 (Anteisopentadecanoyl-CoA)

CCC(C)CCCCCCCCCCC(=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 HMDB0100000 (Anteisopentadecanoyl-CoA)

InChI=1S/C36H64N7O17P3S/c1-5-24(2)14-12-10-8-6-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24?,25-,29-,30-,31+,35-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
anteisopentadecanoyl-coenzyme ASMPDB, HMDB
12-methyltetradecanoyl-CoASMPDB, HMDB
12-methyltetradecanoyl-coenzyme ASMPDB, HMDB
CoA(a-15:0)SMPDB, HMDB
anteisopentadecanoyl-CoASMPDB
(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-[(12-methyltetradecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator, 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-[(12-methyltetradecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator, 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-[(12-methyltetradecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidGenerator, HMDB
Chemical FormulaC36H64N7O17P3S
Average Molecular Weight991.92
Monoisotopic Molecular Weight991.329225797
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-[(12-methyltetradecanoyl)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-[(12-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CCCCCCCCCCC(=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/C36H64N7O17P3S/c1-5-24(2)14-12-10-8-6-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24?,25-,29-,30-,31+,35-/m1/s1
InChI KeyDMDFNZDSUOPLQS-ZJHONPRDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot 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
logP2.02ALOGPS
logP-0.0038ChemAxon
logS-2.7ALOGPS
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 Count32ChemAxon
Refractivity231.99 m³·mol⁻¹ChemAxon
Polarizability99.69 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]+224.72330932474
DeepCCS[M-H]-223.06930932474
DeepCCS[M-2H]-257.93530932474
DeepCCS[M+Na]+231.4130932474
AllCCS[M+H]+289.432859911
AllCCS[M+H-H2O]+290.032859911
AllCCS[M+NH4]+288.832859911
AllCCS[M+Na]+288.732859911
AllCCS[M-H]-291.732859911
AllCCS[M+Na-2H]-297.532859911
AllCCS[M+HCOO]-304.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anteisopentadecanoyl-CoA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 10V, Negative-QTOFsplash10-00gl-4962342506-5839d9300599b64f6cfb2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 20V, Negative-QTOFsplash10-0089-4921201001-b5626173b9ede08ce41e2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-5b2c33fa63a5f28c77e42017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 10V, Negative-QTOFsplash10-0006-0000000009-8d5cb2a86d99981639672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 20V, Negative-QTOFsplash10-002f-4120302409-9819a399f02192d90ab02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 40V, Negative-QTOFsplash10-057r-4103601209-a9a062622a21ac11770a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1902100202-dd9c280ec87587759ce42017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0923400000-50bab70e51ff95eae7b82017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900100000-c7beb0e786164ef66a382017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 10V, Positive-QTOFsplash10-0006-0000000009-a17ae79bfe30a640e1582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 20V, Positive-QTOFsplash10-000i-1601000329-46cfea4c20cb7bc3d1b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anteisopentadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-0101900000-4801a6bd52507bcd91742021-09-24Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131808163
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.