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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 13:18:05 UTC

Update Date

2022-03-07 02:49:32 UTC

HMDB ID

HMDB0006513

Secondary Accession Numbers

HMDB06513

Metabolite Identification

Common Name

Docosa-4,7,10,13,16-pentaenoyl CoA

Description

(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA is an intermediate in the biosynthesis of unsaturated fatty acids. (4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA is produced from (7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA via thiol ester hydrolases (EC 3.1.2.-) or from (6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA via the enzyme fatty acyl-CoA oxidase (EC 1.3.3.6 ). 4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA can also be used in the synthesis of (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA via the enzyme acetyl-CoA acyltransferase 1 (EC:2.3.1.16).

Structure

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


  Mrv1652309151718382D          

 71 73  0  0  0  0            999 V2000
    3.4334   -4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9096    0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -0.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2421    0.4338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4971   -0.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8070   -1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -4.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -4.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -0.3070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2839    0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.1054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    0.1054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -1.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8431    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -2.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616    0.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    1.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037   -0.6881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182    0.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -3.6070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892   -4.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -5.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -6.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -7.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -7.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -7.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465   -7.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -7.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -6.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755   -6.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755   -5.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -4.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1899   -3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044   -3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 52  1  0  0  0  0
  3  4  2  0  0  0  0
  5 42  1  1  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  1  6  0  0  0
  8 36  1  1  0  0  0
  9  8  1  0  0  0  0
  9 37  1  6  0  0  0
 17 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 52  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 20 18  1  0  0  0  0
 17 16  1  0  0  0  0
 20 19  2  0  0  0  0
 20 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 27  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  6  0  0  0
 27 34  1  0  0  0  0
 34 28  1  0  0  0  0
 28 35  1  0  0  0  0
 35 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 31  1  0  0  0  0
 35 32  2  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 37 40  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  2  0  0  0  0
 46 43  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  1  0  0  0  0
 47 45  1  0  0  0  0
 49 46  2  0  0  0  0
 50 48  2  0  0  0  0
 51 48  1  0  0  0  0
 50 49  1  0  0  0  0
 56 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  1 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END

HMDB0006513
     RDKit          3D
Docosa-4,7,10,13,16-pentaenoyl CoA
139141  0  0  0  0  0  0  0  0999 V2000
   -5.2770    1.6475    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    1.0644   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.6741   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.5341   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.4007   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.4802   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.6627    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    2.8285    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    3.3044    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    4.4775    3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    5.7256    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    6.7986    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    7.4200    3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    7.1268    3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    6.9221    4.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    5.8121    4.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    4.5181    3.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535    3.9634    2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457    2.8088    3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    1.8924    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.5206    3.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -0.3583    4.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    0.1935    6.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.9430    5.0641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -2.7273    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -2.9527    2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -3.7816    1.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -3.5936    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.5453    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -4.6491    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -4.4865    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -3.3253   -0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -3.1641   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -4.0924   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.1419   -1.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610   -2.4048   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.7105   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4157    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.0030   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.0250   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.3345   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    2.1511   -2.2313 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5335    1.8598   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    3.8196   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.7304   -3.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    1.2578   -4.4375 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0014    2.1718   -5.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    1.4927   -3.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -0.3628   -4.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -1.1315   -4.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -2.5868   -4.7176 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4579   -3.2452   -3.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -4.4464   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5674   -4.8953   -2.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8735   -5.0627   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -5.4922   -0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277   -5.6195   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -6.0280    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355   -6.4201    1.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -6.0619    1.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -5.6971    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -5.3079   -0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -5.2408   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -4.0673   -3.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014   -5.1149   -3.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -3.1752   -4.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5857   -3.7991   -5.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -3.3315   -6.0188 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7543   -3.7594   -7.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -3.7770   -5.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.6222   -6.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    1.2187    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    2.7245    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.3519    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    0.1045   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876    1.6662   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.1905   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.0335   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.8355   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    2.1247   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    2.8822   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.7511   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
HMDB0006513

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1

> <INCHI_KEY>
QKBTYZDPVNTERQ-UWVCYPHHSA-N

> <FORMULA>
C43H68N7O17P3S

> <MOLECULAR_WEIGHT>
1080.03

> <EXACT_MASS>
1079.360525926

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
105.43057385543057

> <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)-2-({[({[(3R)-3-{[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
1.4561130855187059

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
269.8369

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006513
     RDKit          3D
Docosa-4,7,10,13,16-pentaenoyl CoA
139141  0  0  0  0  0  0  0  0999 V2000
   -5.2770    1.6475    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    1.0644   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.6741   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.5341   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.4007   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.4802   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.6627    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    2.8285    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    3.3044    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    4.4775    3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    5.7256    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    6.7986    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    7.4200    3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    7.1268    3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    6.9221    4.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    5.8121    4.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    4.5181    3.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535    3.9634    2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457    2.8088    3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    1.8924    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.5206    3.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -0.3583    4.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    0.1935    6.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.9430    5.0641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -2.7273    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -2.9527    2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -3.7816    1.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -3.5936    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.5453    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -4.6491    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -4.4865    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -3.3253   -0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -3.1641   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -4.0924   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.1419   -1.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610   -2.4048   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.7105   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4157    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.0030   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.0250   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.3345   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    2.1511   -2.2313 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5335    1.8598   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    3.8196   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.7304   -3.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5578   -1.1315   -4.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -2.5868   -4.7176 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9062   -4.4464   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5674   -4.8953   -2.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5355   -6.4201    1.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -6.0619    1.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -5.6971    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -5.3079   -0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -5.2408   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -4.0673   -3.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014   -5.1149   -3.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -3.1752   -4.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5857   -3.7991   -5.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -3.3315   -6.0188 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7543   -3.7594   -7.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -3.7770   -5.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30110  1  0
 30111  1  0
 31112  1  0
 31113  1  0
 32114  1  0
 35115  1  6
 36116  1  0
 38117  1  0
 38118  1  0
 38119  1  0
 39120  1  0
 39121  1  0
 39122  1  0
 40123  1  0
 40124  1  0
 44125  1  0
 48126  1  0
 50127  1  0
 50128  1  0
 51129  1  6
 53130  1  6
 55131  1  0
 59132  1  0
 59133  1  0
 61134  1  0
 64135  1  1
 65136  1  0
 66137  1  1
 70138  1  0
 71139  1  0
M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0       6.409  -7.503   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.023  -6.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.714  -7.503   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.714  -9.043   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.277   0.810   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.031   1.715   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.801  -0.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.785   0.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.261  -0.654   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.706  -1.901   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.315  -6.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.071  -7.503   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.649  -7.503   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.982  -6.733   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.316  -7.503   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.596  -4.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.982  -5.193   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.596  -2.883   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -4.263  -2.883   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.929  -2.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.262  -0.573   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.366   1.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.596   0.197   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.826   1.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.929  -0.573   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.263   0.197   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.071   0.197   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.152   0.197   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.232   0.197   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.611   1.737   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.611  -1.343   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.692   1.737   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.692  -1.343   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0       2.611   0.197   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0       5.692   0.197   0.000  0.00  0.00           P+0
HETATM   36  C   UNK     0       8.321   1.286   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.356  -1.901   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.816  -3.441   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.896  -3.441   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0       9.356  -3.441   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0       9.356  -4.981   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      13.742   1.286   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      14.886   0.255   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.368   2.693   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.220   1.025   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      14.886  -1.285   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      15.899   2.532   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      17.554   0.255   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.220  -2.054   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      17.554  -1.284   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      18.887   1.025   0.000  0.00  0.00           N+0
HETATM   52  S   UNK     0       2.405  -6.733   0.000  0.00  0.00           S+0
HETATM   53  C   UNK     0       9.075  -7.416   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.126  -8.955   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.819  -9.769   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.730  -6.711   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.819 -11.309   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.152 -12.079   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.152 -13.619   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.486 -14.389   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.820 -13.619   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.154 -14.389   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.487 -13.619   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.487 -12.079   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.821 -11.309   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.821  -9.769   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.487  -8.999   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.487  -7.459   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.821  -6.689   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.154  -7.459   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.488  -6.689   0.000  0.00  0.00           C+0
CONECT    1    2   56                                                       
CONECT    2    1    3                                                       
CONECT    3    2   52    4                                                  
CONECT    4    3                                                            
CONECT    5   42    6    7                                                  
CONECT    6    5    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6   36    9                                                  
CONECT    9    7    8   37                                                  
CONECT   10    7                                                            
CONECT   11   13   12                                                       
CONECT   12   11   52                                                       
CONECT   13   14   11                                                       
CONECT   14   17   13   15                                                  
CONECT   15   14                                                            
CONECT   16   18   17                                                       
CONECT   17   14   16                                                       
CONECT   18   16   20                                                       
CONECT   19   20                                                            
CONECT   20   18   19   25                                                  
CONECT   21   23   27                                                       
CONECT   22   23                                                            
CONECT   23   25   21   22   24                                             
CONECT   24   23                                                            
CONECT   25   20   23   26                                                  
CONECT   26   25                                                            
CONECT   27   21   34                                                       
CONECT   28   34   35                                                       
CONECT   29   35   36                                                       
CONECT   30   34                                                            
CONECT   31   34                                                            
CONECT   32   35                                                            
CONECT   33   35                                                            
CONECT   34   27   28   30   31                                             
CONECT   35   28   29   32   33                                             
CONECT   36    8   29                                                       
CONECT   37    9   40                                                       
CONECT   38   40                                                            
CONECT   39   40                                                            
CONECT   40   37   38   39   41                                             
CONECT   41   40                                                            
CONECT   42    5   43   44                                                  
CONECT   43   42   45   46                                                  
CONECT   44   42   47                                                       
CONECT   45   43   48   47                                                  
CONECT   46   43   49                                                       
CONECT   47   44   45                                                       
CONECT   48   45   50   51                                                  
CONECT   49   46   50                                                       
CONECT   50   48   49                                                       
CONECT   51   48                                                            
CONECT   52    3   12                                                       
CONECT   53   56   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   57                                                       
CONECT   56   53    1                                                       
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

COMPND    HMDB0006513
HETATM    1  C1  UNL     1      -5.277   1.647   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.204   1.064  -1.244  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.876   0.674  -1.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.756   1.534  -1.962  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.019   2.401  -1.038  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.760   3.480  -0.426  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.849   3.663   0.912  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.229   2.828   1.882  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.233   3.304   2.815  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.774   4.478   3.051  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.144   5.726   2.449  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.409   6.799   3.469  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.508   7.420   3.774  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.796   7.127   3.125  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.853   6.922   4.136  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.472   5.812   4.428  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.169   4.518   3.759  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.253   3.963   2.954  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.846   2.809   3.164  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.520   1.892   4.246  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.010   0.521   3.753  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.790  -0.358   4.932  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.160   0.193   6.015  1.00  0.00           O  
HETATM   24  S1  UNL     1      -5.138  -1.943   5.064  1.00  0.00           S  
HETATM   25  C23 UNL     1      -4.254  -2.727   3.808  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.970  -2.953   2.481  1.00  0.00           C  
HETATM   27  N1  UNL     1      -4.134  -3.782   1.675  1.00  0.00           N  
HETATM   28  C25 UNL     1      -2.815  -3.594   1.242  1.00  0.00           C  
HETATM   29  O2  UNL     1      -2.201  -2.545   1.548  1.00  0.00           O  
HETATM   30  C26 UNL     1      -2.128  -4.649   0.422  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.694  -4.486   0.262  1.00  0.00           C  
HETATM   32  N2  UNL     1      -0.192  -3.325  -0.458  1.00  0.00           N  
HETATM   33  C28 UNL     1       1.199  -3.164  -0.603  1.00  0.00           C  
HETATM   34  O3  UNL     1       1.925  -4.092  -0.038  1.00  0.00           O  
HETATM   35  C29 UNL     1       1.950  -2.142  -1.280  1.00  0.00           C  
HETATM   36  O4  UNL     1       3.361  -2.405  -1.183  1.00  0.00           O  
HETATM   37  C30 UNL     1       1.813  -0.710  -0.905  1.00  0.00           C  
HETATM   38  C31 UNL     1       2.143  -0.416   0.524  1.00  0.00           C  
HETATM   39  C32 UNL     1       0.606   0.003  -1.389  1.00  0.00           C  
HETATM   40  C33 UNL     1       2.991  -0.025  -1.702  1.00  0.00           C  
HETATM   41  O5  UNL     1       2.962   1.335  -1.427  1.00  0.00           O  
HETATM   42  P1  UNL     1       4.206   2.151  -2.231  1.00  0.00           P  
HETATM   43  O6  UNL     1       5.534   1.860  -1.586  1.00  0.00           O  
HETATM   44  O7  UNL     1       3.955   3.820  -2.116  1.00  0.00           O  
HETATM   45  O8  UNL     1       4.179   1.730  -3.848  1.00  0.00           O  
HETATM   46  P2  UNL     1       5.676   1.258  -4.438  1.00  0.00           P  
HETATM   47  O9  UNL     1       6.001   2.172  -5.607  1.00  0.00           O  
HETATM   48  O10 UNL     1       6.874   1.493  -3.266  1.00  0.00           O  
HETATM   49  O11 UNL     1       5.648  -0.363  -4.942  1.00  0.00           O  
HETATM   50  C34 UNL     1       6.558  -1.131  -4.262  1.00  0.00           C  
HETATM   51  C35 UNL     1       6.527  -2.587  -4.718  1.00  0.00           C  
HETATM   52  O12 UNL     1       7.458  -3.245  -3.964  1.00  0.00           O  
HETATM   53  C36 UNL     1       6.906  -4.446  -3.580  1.00  0.00           C  
HETATM   54  N3  UNL     1       7.567  -4.895  -2.364  1.00  0.00           N  
HETATM   55  C37 UNL     1       8.873  -5.063  -2.127  1.00  0.00           C  
HETATM   56  N4  UNL     1       9.094  -5.492  -0.889  1.00  0.00           N  
HETATM   57  C38 UNL     1       7.928  -5.620  -0.276  1.00  0.00           C  
HETATM   58  C39 UNL     1       7.596  -6.028   1.000  1.00  0.00           C  
HETATM   59  N5  UNL     1       8.536  -6.420   1.984  1.00  0.00           N  
HETATM   60  N6  UNL     1       6.275  -6.062   1.360  1.00  0.00           N  
HETATM   61  C40 UNL     1       5.351  -5.697   0.460  1.00  0.00           C  
HETATM   62  N7  UNL     1       5.686  -5.308  -0.762  1.00  0.00           N  
HETATM   63  C41 UNL     1       6.950  -5.241  -1.207  1.00  0.00           C  
HETATM   64  C42 UNL     1       5.446  -4.067  -3.263  1.00  0.00           C  
HETATM   65  O13 UNL     1       4.601  -5.115  -3.155  1.00  0.00           O  
HETATM   66  C43 UNL     1       5.209  -3.175  -4.460  1.00  0.00           C  
HETATM   67  O14 UNL     1       4.586  -3.799  -5.498  1.00  0.00           O  
HETATM   68  P3  UNL     1       3.123  -3.331  -6.019  1.00  0.00           P  
HETATM   69  O15 UNL     1       2.754  -3.759  -7.418  1.00  0.00           O  
HETATM   70  O16 UNL     1       1.807  -3.777  -5.020  1.00  0.00           O  
HETATM   71  O17 UNL     1       3.080  -1.622  -6.047  1.00  0.00           O  
HETATM   72  H1  UNL     1      -6.176   1.219   0.692  1.00  0.00           H  
HETATM   73  H2  UNL     1      -5.423   2.725   0.184  1.00  0.00           H  
HETATM   74  H3  UNL     1      -4.427   1.352   0.758  1.00  0.00           H  
HETATM   75  H4  UNL     1      -5.831   0.105  -1.209  1.00  0.00           H  
HETATM   76  H5  UNL     1      -5.788   1.666  -2.004  1.00  0.00           H  
HETATM   77  H6  UNL     1      -3.548  -0.190  -1.002  1.00  0.00           H  
HETATM   78  H7  UNL     1      -4.016   0.034  -2.673  1.00  0.00           H  
HETATM   79  H8  UNL     1      -1.930   0.835  -2.415  1.00  0.00           H  
HETATM   80  H9  UNL     1      -2.978   2.125  -2.944  1.00  0.00           H  
HETATM   81  H10 UNL     1      -1.123   2.882  -1.585  1.00  0.00           H  
HETATM   82  H11 UNL     1      -1.470   1.751  -0.305  1.00  0.00           H  
HETATM   83  H12 UNL     1      -3.307   4.231  -1.070  1.00  0.00           H  
HETATM   84  H13 UNL     1      -3.518   4.510   1.172  1.00  0.00           H  
HETATM   85  H14 UNL     1      -1.833   1.850   1.466  1.00  0.00           H  
HETATM   86  H15 UNL     1      -3.094   2.352   2.558  1.00  0.00           H  
HETATM   87  H16 UNL     1      -0.769   2.443   3.472  1.00  0.00           H  
HETATM   88  H17 UNL     1       0.030   4.538   3.836  1.00  0.00           H  
HETATM   89  H18 UNL     1      -1.925   5.795   1.720  1.00  0.00           H  
HETATM   90  H19 UNL     1      -0.221   6.162   1.871  1.00  0.00           H  
HETATM   91  H20 UNL     1      -0.509   7.131   4.078  1.00  0.00           H  
HETATM   92  H21 UNL     1      -2.519   8.223   4.557  1.00  0.00           H  
HETATM   93  H22 UNL     1      -3.717   6.300   2.452  1.00  0.00           H  
HETATM   94  H23 UNL     1      -4.147   8.060   2.547  1.00  0.00           H  
HETATM   95  H24 UNL     1      -5.151   7.836   4.715  1.00  0.00           H  
HETATM   96  H25 UNL     1      -6.253   5.807   5.198  1.00  0.00           H  
HETATM   97  H26 UNL     1      -4.954   3.758   4.604  1.00  0.00           H  
HETATM   98  H27 UNL     1      -4.259   4.635   3.182  1.00  0.00           H  
HETATM   99  H28 UNL     1      -6.591   4.587   2.103  1.00  0.00           H  
HETATM  100  H29 UNL     1      -7.650   2.531   2.455  1.00  0.00           H  
HETATM  101  H30 UNL     1      -7.507   1.658   4.814  1.00  0.00           H  
HETATM  102  H31 UNL     1      -5.850   2.209   5.032  1.00  0.00           H  
HETATM  103  H32 UNL     1      -6.726   0.080   3.018  1.00  0.00           H  
HETATM  104  H33 UNL     1      -5.056   0.674   3.242  1.00  0.00           H  
HETATM  105  H34 UNL     1      -3.961  -3.785   4.124  1.00  0.00           H  
HETATM  106  H35 UNL     1      -3.268  -2.217   3.627  1.00  0.00           H  
HETATM  107  H36 UNL     1      -5.918  -3.455   2.747  1.00  0.00           H  
HETATM  108  H37 UNL     1      -5.239  -1.995   1.987  1.00  0.00           H  
HETATM  109  H38 UNL     1      -4.591  -4.694   1.341  1.00  0.00           H  
HETATM  110  H39 UNL     1      -2.678  -4.837  -0.530  1.00  0.00           H  
HETATM  111  H40 UNL     1      -2.325  -5.607   1.011  1.00  0.00           H  
HETATM  112  H41 UNL     1      -0.224  -4.428   1.301  1.00  0.00           H  
HETATM  113  H42 UNL     1      -0.224  -5.381  -0.225  1.00  0.00           H  
HETATM  114  H43 UNL     1      -0.904  -2.684  -0.831  1.00  0.00           H  
HETATM  115  H44 UNL     1       1.781  -2.187  -2.416  1.00  0.00           H  
HETATM  116  H45 UNL     1       3.470  -2.659  -0.222  1.00  0.00           H  
HETATM  117  H46 UNL     1       2.418   0.664   0.573  1.00  0.00           H  
HETATM  118  H47 UNL     1       3.006  -0.989   0.886  1.00  0.00           H  
HETATM  119  H48 UNL     1       1.251  -0.516   1.181  1.00  0.00           H  
HETATM  120  H49 UNL     1      -0.304  -0.463  -0.991  1.00  0.00           H  
HETATM  121  H50 UNL     1       0.681   1.084  -1.086  1.00  0.00           H  
HETATM  122  H51 UNL     1       0.549   0.059  -2.508  1.00  0.00           H  
HETATM  123  H52 UNL     1       3.936  -0.455  -1.352  1.00  0.00           H  
HETATM  124  H53 UNL     1       2.759  -0.178  -2.757  1.00  0.00           H  
HETATM  125  H54 UNL     1       3.834   4.244  -2.984  1.00  0.00           H  
HETATM  126  H55 UNL     1       7.215   0.640  -2.883  1.00  0.00           H  
HETATM  127  H56 UNL     1       7.596  -0.751  -4.321  1.00  0.00           H  
HETATM  128  H57 UNL     1       6.281  -1.147  -3.188  1.00  0.00           H  
HETATM  129  H58 UNL     1       6.881  -2.674  -5.773  1.00  0.00           H  
HETATM  130  H59 UNL     1       6.926  -5.242  -4.339  1.00  0.00           H  
HETATM  131  H60 UNL     1       9.663  -4.871  -2.859  1.00  0.00           H  
HETATM  132  H61 UNL     1       8.543  -6.050   2.946  1.00  0.00           H  
HETATM  133  H62 UNL     1       9.281  -7.133   1.744  1.00  0.00           H  
HETATM  134  H63 UNL     1       4.284  -5.714   0.729  1.00  0.00           H  
HETATM  135  H64 UNL     1       5.510  -3.522  -2.307  1.00  0.00           H  
HETATM  136  H65 UNL     1       4.988  -5.925  -3.566  1.00  0.00           H  
HETATM  137  H66 UNL     1       4.524  -2.375  -4.108  1.00  0.00           H  
HETATM  138  H67 UNL     1       1.056  -3.117  -5.156  1.00  0.00           H  
HETATM  139  H68 UNL     1       2.147  -1.316  -6.224  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9   85   86
CONECT    9   10   10   87
CONECT   10   11   88
CONECT   11   12   89   90
CONECT   12   13   13   91
CONECT   13   14   92
CONECT   14   15   93   94
CONECT   15   16   16   95
CONECT   16   17   96
CONECT   17   18   97   98
CONECT   18   19   19   99
CONECT   19   20  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  105  106
CONECT   26   27  107  108
CONECT   27   28  109
CONECT   28   29   29   30
CONECT   30   31  110  111
CONECT   31   32  112  113
CONECT   32   33  114
CONECT   33   34   34   35
CONECT   35   36   37  115
CONECT   36  116
CONECT   37   38   39   40
CONECT   38  117  118  119
CONECT   39  120  121  122
CONECT   40   41  123  124
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  125
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  126
CONECT   49   50
CONECT   50   51  127  128
CONECT   51   52   66  129
CONECT   52   53
CONECT   53   54   64  130
CONECT   54   55   63
CONECT   55   56   56  131
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  132  133
CONECT   60   61   61
CONECT   61   62  134
CONECT   62   63   63
CONECT   64   65   66  135
CONECT   65  136
CONECT   66   67  137
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  138
CONECT   71  139
END

HMDB0006513
     RDKit          3D
Docosa-4,7,10,13,16-pentaenoyl CoA
139141  0  0  0  0  0  0  0  0999 V2000
   -5.2770    1.6475    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    1.0644   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.6741   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.5341   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.4007   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.4802   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.6627    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    2.8285    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    3.3044    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    4.4775    3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    5.7256    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    6.7986    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    7.4200    3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    7.1268    3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    6.9221    4.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    5.8121    4.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    4.5181    3.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535    3.9634    2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457    2.8088    3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    1.8924    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.5206    3.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -0.3583    4.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    0.1935    6.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.9430    5.0641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -2.7273    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -2.9527    2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -3.7816    1.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -3.5936    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.5453    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -4.6491    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -4.4865    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -3.3253   -0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -3.1641   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -4.0924   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.1419   -1.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610   -2.4048   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.7105   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4157    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.0030   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.0250   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.3345   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    2.1511   -2.2313 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5335    1.8598   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    3.8196   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.7304   -3.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    1.2578   -4.4375 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0014    2.1718   -5.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    1.4927   -3.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -0.3628   -4.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -1.1315   -4.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -2.5868   -4.7176 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4579   -3.2452   -3.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -4.4464   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5674   -4.8953   -2.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8735   -5.0627   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -5.4922   -0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277   -5.6195   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -6.0280    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355   -6.4201    1.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -6.0619    1.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -5.6971    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -5.3079   -0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -5.2408   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -4.0673   -3.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014   -5.1149   -3.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -3.1752   -4.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5857   -3.7991   -5.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -3.3315   -6.0188 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7543   -3.7594   -7.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -3.7770   -5.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.6222   -6.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    1.2187    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    2.7245    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.3519    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7876    1.6662   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.1905   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.0335   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.8355   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    2.1247   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    2.8822   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.7511   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    4.2314   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    4.5101    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    1.8497    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    2.3515    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    2.4434    3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9252    5.7952    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    6.1622    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    7.1315    4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5074    1.6579    4.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501    2.2093    5.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    0.0802    3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    0.6738    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -3.7847    4.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -2.2172    3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -3.4550    2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -1.9947    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -4.6943    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -4.8375   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -5.6069    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9041   -2.6840   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -2.1872   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -2.6587   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0059   -0.9892    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -0.5156    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -0.4632   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.0843   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.0589   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -0.4549   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -0.1778   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    4.2440   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152    0.6397   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -0.7506   -4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.1473   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815   -2.6737   -5.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -5.2425   -4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   -4.8707   -2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -6.0498    2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2811   -7.1327    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -5.7142    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -3.5223   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -5.9253   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -2.3746   -4.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -3.1166   -5.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -1.3160   -6.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 71139  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-coenzyme A	ChEBI
Docosa-4,7,10,13,16-pentaenoyl coenzyme A	ChEBI
(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA	HMDB
4,7,10,13,16-Docosapentaenoyl coenzyme A	HMDB
Docosa-4,7,10,13,16-pentaenoyl-CoA	HMDB
Docosa-4,7,10,13,16-pentaenoyl-coenzyme A	HMDB
Osbondoyl-coenzyme A	HMDB
CoA(22:5(4Z,7Z,10Z,13Z,16Z))	HMDB
Osbondoyl-CoA	HMDB

Chemical Formula

C₄₃H₆₈N₇O₁₇P₃S

Average Molecular Weight

1080.03

Monoisotopic Molecular Weight

1079.360525926

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

30960-17-9

SMILES

CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1

InChI Key

QKBTYZDPVNTERQ-UWVCYPHHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very long-chain fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

long-chain fatty acyl-CoA (CHEBI:76450 )
unsaturated fatty acyl-CoA (CHEBI:76450 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	3.84	ALOGPS
logP	1.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	269.84 m³·mol⁻¹	ChemAxon
Polarizability	105.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	277.92	30932474
DeepCCS	[M-H]-	276.145	30932474
DeepCCS	[M-2H]-	311.776	30932474
DeepCCS	[M+Na]+	286.208	30932474
AllCCS	[M+H]+	310.1	32859911
AllCCS	[M+H-H2O]+	310.6	32859911
AllCCS	[M+NH4]+	309.7	32859911
AllCCS	[M+Na]+	309.5	32859911
AllCCS	[M-H]-	323.7	32859911
AllCCS	[M+Na-2H]-	330.0	32859911
AllCCS	[M+HCOO]-	336.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Negative-QTOF	splash10-07gi-9715250500-b1dcbab6c75c404f854e	2017-09-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Negative-QTOF	splash10-001i-4902120100-eabbc8408d723ab9535f	2017-09-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Negative-QTOF	splash10-057i-5900100000-b92e67d4926b9c931aa8	2017-09-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Positive-QTOF	splash10-000i-4902120200-73950ead7bd33dace324	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Positive-QTOF	splash10-000i-1903140000-2c527b6bdb2b2c79c74a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Positive-QTOF	splash10-000i-1900010000-b2b90175b03a0c545b1d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Negative-QTOF	splash10-004i-9000000000-925b6402de9fe7f74a10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Negative-QTOF	splash10-004i-9001201300-351ce645cfa9ddf85107	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Negative-QTOF	splash10-004r-9001300300-5347ffb0028e566b51ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Positive-QTOF	splash10-001i-9000000000-b3ff8ff905d8308eb25a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Positive-QTOF	splash10-000i-7700100209-1e19b4653f209a3be9ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Positive-QTOF	splash10-00di-0000490000-d08f141676ac4df5e3ff	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria
Peroxisome

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(14:0/14:0/22:5(4Z,7Z,10Z,13Z,16Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/22:5(4Z,7Z,10Z,13Z,16Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/16:0/22:5(4Z,7Z,10Z,13Z,16Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/18:0/22:5(4Z,7Z,10Z,13Z,16Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(14:0/20:0/22:5(4Z,7Z,10Z,13Z,16Z))		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023952

KNApSAcK ID

Not Available

Chemspider ID

30785928

KEGG Compound ID

C16173

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71448905

PDB ID

Not Available

ChEBI ID

76450

Food Biomarker Ontology

Not Available

VMH ID

DCSPTN1COA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Reactions

Docosa-4,7,10,13,16-pentaenoyl CoA + Acetyl-CoA → Coenzyme A + (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA	details

Enzyme Details

2. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Showing metabocard for Docosa-4,7,10,13,16-pentaenoyl CoA (HMDB0006513)

MOL for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

3D MOL for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

3D SDF for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

3D-SDF for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

PDB for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

3D PDB for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

SMILES for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

INCHI for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

Structure for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

3D Structure for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Reactions