Hmdb loader

Showing metabocard for 11Z,14Z,17Z-eicosatrienoyl-CoA (HMDB0062216)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:33:39 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062216
Secondary Accession Numbers
  • HMDB62216
Metabolite Identification
Common Name11Z,14Z,17Z-eicosatrienoyl-CoA
DescriptionCoa(20:3(11z,14z,17z)) 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. Thus, CoA(20:3(11Z,14Z,17Z)) is considered to be a fatty ester lipid molecule. Coa(20:3(11z,14z,17z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866281
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)


  Mrv1652303161704332D          

 80 82  0  0  1  0            999 V2000
   23.4006   -6.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6306   -6.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5023   -7.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7324   -7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9890   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1173   -5.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2191   -6.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5775   -6.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7058   -5.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8075   -6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1659   -5.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6792   -7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9093   -7.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2676   -7.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7809   -8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0110   -8.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4225   -8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925   -8.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8341   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6040   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2456   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0156   -9.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1439   -8.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9138   -7.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5555   -8.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3254   -8.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4537   -7.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9670   -8.6499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7369   -8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3786   -8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1485   -8.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7901   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6618   -9.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5600   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2017   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9716   -9.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6132   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4849  -10.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3831   -9.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.2548  -10.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0248   -9.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5115   -8.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3264   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6965   -8.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6398   -7.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4097   -7.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5381   -6.5014    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.3530   -6.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7231   -6.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6664   -5.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4363   -5.3901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.7327   -6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1400   -4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2062   -5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3346   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1045   -3.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.0190   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.3173   -3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1411   -3.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.9617   -3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.5898   -2.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2935   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9342   -1.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6265   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4232   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6360   -0.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0071   -1.9767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7943   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9976   -2.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4137   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4375   -3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6097   -4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.2346   -4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7968   -4.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7529   -3.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.8407   -5.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1492   -5.7049    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.6993   -5.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5992   -6.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4577   -6.1548    0.0000 O   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  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  1  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  1  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  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 61 70  1  0  0  0  0
 64 70  1  0  0  0  0
 59 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 56 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)

HMDB0062216
     RDKit          3D
11Z,14Z,17Z-eicosatrienoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   14.1418   -3.1159    3.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3090   -2.9496    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7109   -2.9614    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3623   -2.0115    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9176   -0.6824    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5832   -0.2209    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7212    0.1217   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0033    0.0773   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8974    1.4279   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971    1.7797   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    0.8708   -3.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    1.3810   -3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585    1.5765   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    2.5081   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663    2.6751   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3403    1.4028    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017    1.7398    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    2.3971    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.6122    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    0.3842    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.1724    2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.7780   -0.0099 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.5737    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.7590   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.1095    0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    1.4123    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    2.0798   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    1.1902    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -0.1543    2.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.2218    1.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.4192    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.5958    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -2.4767    0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5592   -3.2328   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -2.0113   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -3.2394   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -1.2490   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -1.1009   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.6496    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -0.4354    0.3106 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8181    0.4086   -0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    0.5730    1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230   -1.0487    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8861   -2.0244   -0.4913 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9391   -2.0235   -1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9758   -3.6416    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4372   -1.5621   -0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7822   -0.2986   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1623    0.0554   -0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1638   -0.7780   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3095   -0.0843   -0.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.5357   -0.6531   -0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4704   -1.1589   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5136   -1.6257   -0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2468   -1.4158    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9424   -1.6885    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2148   -2.3103    1.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3642   -1.3377    3.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1473   -0.7419    3.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4413   -0.4624    1.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0130   -0.8106    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0699    1.3377   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6996    2.1502   -1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5737    1.4614   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0165    1.8778    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1115    3.2710    0.5431 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7045    2.9043    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7017    4.3696   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0051    4.0497    2.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0800   -3.1318    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7389   -2.3150    3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5934   -4.0712    3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9144   -3.9798    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)


  Mrv1652303161704332D          

 80 82  0  0  1  0            999 V2000
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 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  1  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  1  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  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 61 70  1  0  0  0  0
 64 70  1  0  0  0  0
 59 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 56 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062216

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-/t30-,34?,35?,36+,40-/m1/s1

> <INCHI_KEY>
BVBYYRVLCDMZNJ-UDTSHSQKSA-N

> <FORMULA>
C41H68N7O17P3S

> <MOLECULAR_WEIGHT>
1056.01

> <EXACT_MASS>
1055.360525926

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
105.2416726903439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
1.5530897763062332

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961062

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191568826489903

> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740969

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
259.4451000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)

HMDB0062216
     RDKit          3D
11Z,14Z,17Z-eicosatrienoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   14.1418   -3.1159    3.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3090   -2.9496    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7109   -2.9614    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3623   -2.0115    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9176   -0.6824    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5832   -0.2209    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7212    0.1217   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0033    0.0773   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8974    1.4279   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971    1.7797   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    0.8708   -3.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    1.3810   -3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585    1.5765   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    2.5081   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663    2.6751   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3403    1.4028    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017    1.7398    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    2.3971    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.6122    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    0.3842    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.1724    2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -0.7780   -0.0099 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.5737    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.7590   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.1095    0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    1.4123    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    2.0798   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    1.1902    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -0.1543    2.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.2218    1.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.4192    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.5958    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -2.4767    0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5592   -3.2328   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -2.0113   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -3.2394   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -1.2490   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -1.1009   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.6496    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -0.4354    0.3106 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8181    0.4086   -0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    0.5730    1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2230   -1.0487    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8861   -2.0244   -0.4913 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9391   -2.0235   -1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9758   -3.6416    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4372   -1.5621   -0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7822   -0.2986   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1623    0.0554   -0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1638   -0.7780   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3095   -0.0843   -0.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.5357   -0.6531   -0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4704   -1.1589   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5136   -1.6257   -0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2468   -1.4158    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9424   -1.6885    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2148   -2.3103    1.8015 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3642   -1.3377    3.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1473   -0.7419    3.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4413   -0.4624    1.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0130   -0.8106    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0699    1.3377   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6996    2.1502   -1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5737    1.4614   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0165    1.8778    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1115    3.2710    0.5431 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7045    2.9043    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7017    4.3696   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0051    4.0497    2.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0800   -3.1318    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7389   -2.3150    3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5934   -4.0712    3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9144   -3.9798    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227   -2.2666    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3183   -3.8965    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4531   -2.2343    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6876    0.1044    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1536   -0.5756   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2757   -0.1337    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7302    0.4593    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1244   -0.5320   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8972   -0.4677   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5631    2.2269   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1197    2.8584   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909    0.8483   -4.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -0.1855   -3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0836    0.7235   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656    2.3775   -4.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    1.9333   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8663    0.5553   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722    3.5309   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5530    2.1509   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7254    3.1504   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    3.4244    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.9547    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    0.6720   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    0.8801    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    2.4915    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.5724    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    3.4243    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    2.2891   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.2952   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -1.3942    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.5382    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.7330   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.5793    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    3.0995   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    2.0027    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    1.3226    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -0.2891    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -0.2701    3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.8888    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -3.2209    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -4.0644   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -4.0881   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -3.0438   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -3.5273   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -0.8523   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -1.9271   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -0.4419   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -0.7954   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -0.1625   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    0.8822    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7211   -3.7181    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0812    0.4041   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5757   -0.1423    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1962    0.0165   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2325   -0.0970   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4218   -1.2025   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9812   -1.8465    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3904   -3.2253    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7702   -0.4955    4.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4853    1.5819    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6036    1.8795   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3154    2.1795   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4630    4.8444   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8730    4.0269    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 66 69  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  4 76  1  0
  5 77  1  0
  5 78  1  0
  6 79  1  0
  7 80  1  0
  8 81  1  0
  8 82  1  0
  9 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 12 88  1  0
 13 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 15 93  1  0
 15 94  1  0
 16 95  1  0
 16 96  1  0
 17 97  1  0
 17 98  1  0
 18 99  1  0
 18100  1  0
 19101  1  0
 19102  1  0
 23103  1  0
 23104  1  0
 24105  1  0
 24106  1  0
 27107  1  0
 28108  1  0
 28109  1  0
 29110  1  0
 29111  1  0
 32112  1  0
 33113  1  1
 34114  1  0
 36115  1  0
 36116  1  0
 36117  1  0
 37118  1  0
 37119  1  0
 37120  1  0
 38121  1  0
 38122  1  0
 42123  1  0
 46124  1  0
 48125  1  0
 48126  1  0
 49127  1  6
 51128  1  6
 53129  1  0
 57130  1  0
 57131  1  0
 59132  1  0
 62133  1  0
 63134  1  0
 64135  1  0
 68136  1  0
 69137  1  0
M  END
Download

PDB for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      43.681 -12.274   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      42.244 -12.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.004 -14.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.567 -14.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.046 -11.859   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      41.286 -10.338   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      39.609 -12.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.411 -11.444   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      38.651  -9.923   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      36.974 -11.998   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      35.776 -11.030   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      36.734 -13.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.297 -14.072   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      34.100 -13.104   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      35.058 -15.593   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      33.621 -16.146   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      36.255 -16.561   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.693 -16.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.890 -16.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.328 -16.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.525 -17.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.962 -16.838   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.202 -15.317   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.639 -14.764   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.837 -15.732   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.274 -15.178   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      47.514 -13.657   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      48.472 -16.146   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      49.909 -15.593   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.107 -16.561   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      52.544 -16.008   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      53.742 -16.976   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      53.502 -18.497   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      55.179 -16.423   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      56.376 -17.391   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      57.814 -16.838   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      59.011 -17.806   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      58.772 -19.327   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      60.449 -17.253   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      60.209 -18.774   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      61.646 -18.221   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      60.688 -15.732   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      62.209 -15.971   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      59.167 -15.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      60.928 -14.210   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      62.365 -13.657   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      62.604 -12.136   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      64.126 -12.375   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      61.083 -11.896   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      62.844 -10.615   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      64.281 -10.061   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      64.834 -11.499   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      63.728  -8.624   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      65.718  -9.508   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      65.958  -7.987   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      67.395  -7.434   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      67.235  -8.966   0.000  0.00  0.00           H+0
HETATM   58  O   UNK     0      67.792  -5.946   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      69.330  -5.864   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0      70.862  -6.024   0.000  0.00  0.00           H+0
HETATM   61  N   UNK     0      70.168  -4.572   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      69.615  -3.134   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      70.810  -2.164   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      72.103  -3.002   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      73.590  -2.602   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      73.987  -1.114   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      74.680  -3.690   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      74.283  -5.178   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      72.795  -5.578   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      71.706  -4.490   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      69.883  -7.301   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      70.205  -8.807   0.000  0.00  0.00           H+0
HETATM   73  O   UNK     0      71.371  -7.698   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      68.687  -8.271   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      68.605  -6.734   0.000  0.00  0.00           H+0
HETATM   76  O   UNK     0      68.769  -9.809   0.000  0.00  0.00           O+0
HETATM   77  P   UNK     0      67.479 -10.649   0.000  0.00  0.00           P+0
HETATM   78  O   UNK     0      66.639  -9.358   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      68.318 -11.940   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      66.188 -11.489   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   74                                             
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61   71                                             
CONECT   60   59                                                            
CONECT   61   59   62   70                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   70                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   61   64                                                  
CONECT   71   59   72   73   74                                             
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   71   56   75   76                                             
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79   80                                             
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   77                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END
Download

3D PDB for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)

COMPND    HMDB0062216
HETATM    1  C1  UNL     1      14.142  -3.116   3.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.309  -2.950   1.907  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.711  -2.961   1.494  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.362  -2.011   0.920  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.918  -0.682   0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.583  -0.221   0.803  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.721   0.122  -0.129  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.003   0.077  -1.597  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.897   1.428  -2.172  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.097   1.780  -3.122  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.153   0.871  -3.786  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.749   1.381  -3.704  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.059   1.576  -2.438  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.608   2.508  -1.426  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.666   2.675  -0.237  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.340   1.403   0.476  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.402   1.740   1.628  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.139   2.397   1.185  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.266   1.612   0.272  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.744   0.384   0.921  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.991   0.172   2.116  1.00  0.00           O  
HETATM   22  S1  UNL     1       4.772  -0.778  -0.010  1.00  0.00           S  
HETATM   23  C21 UNL     1       3.014  -0.574   0.452  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.496   0.759  -0.082  1.00  0.00           C  
HETATM   25  N1  UNL     1       1.225   1.110   0.140  1.00  0.00           N  
HETATM   26  C23 UNL     1       0.100   1.412   0.357  1.00  0.00           C  
HETATM   27  O2  UNL     1      -0.645   2.080  -0.668  1.00  0.00           O  
HETATM   28  C24 UNL     1      -0.685   1.190   1.602  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.450  -0.154   2.212  1.00  0.00           C  
HETATM   30  N2  UNL     1      -0.869  -1.222   1.308  1.00  0.00           N  
HETATM   31  C26 UNL     1      -2.149  -1.419   1.096  1.00  0.00           C  
HETATM   32  O3  UNL     1      -3.038  -0.596   1.747  1.00  0.00           O  
HETATM   33  C27 UNL     1      -2.646  -2.477   0.203  1.00  0.00           C  
HETATM   34  O4  UNL     1      -1.559  -3.233  -0.295  1.00  0.00           O  
HETATM   35  C28 UNL     1      -3.410  -2.011  -0.986  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.837  -3.239  -1.770  1.00  0.00           C  
HETATM   37  C30 UNL     1      -2.457  -1.249  -1.899  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.558  -1.101  -0.699  1.00  0.00           C  
HETATM   39  O5  UNL     1      -5.542  -1.650   0.116  1.00  0.00           O  
HETATM   40  P1  UNL     1      -6.716  -0.435   0.311  1.00  0.00           P  
HETATM   41  O6  UNL     1      -6.818   0.409  -0.925  1.00  0.00           O  
HETATM   42  O7  UNL     1      -6.234   0.573   1.594  1.00  0.00           O  
HETATM   43  O8  UNL     1      -8.223  -1.049   0.697  1.00  0.00           O  
HETATM   44  P2  UNL     1      -8.886  -2.024  -0.491  1.00  0.00           P  
HETATM   45  O9  UNL     1      -7.939  -2.024  -1.681  1.00  0.00           O  
HETATM   46  O10 UNL     1      -8.976  -3.642   0.027  1.00  0.00           O  
HETATM   47  O11 UNL     1     -10.437  -1.562  -0.951  1.00  0.00           O  
HETATM   48  C32 UNL     1     -10.782  -0.299  -0.523  1.00  0.00           C  
HETATM   49  C33 UNL     1     -12.162   0.055  -0.957  1.00  0.00           C  
HETATM   50  O12 UNL     1     -13.164  -0.778  -0.503  1.00  0.00           O  
HETATM   51  C34 UNL     1     -14.310  -0.084  -0.931  1.00  0.00           C  
HETATM   52  N3  UNL     1     -15.536  -0.653  -0.474  1.00  0.00           N  
HETATM   53  C35 UNL     1     -16.470  -1.159  -1.305  1.00  0.00           C  
HETATM   54  N4  UNL     1     -17.514  -1.626  -0.600  1.00  0.00           N  
HETATM   55  C36 UNL     1     -17.247  -1.416   0.709  1.00  0.00           C  
HETATM   56  C37 UNL     1     -17.942  -1.688   1.862  1.00  0.00           C  
HETATM   57  N5  UNL     1     -19.215  -2.310   1.801  1.00  0.00           N  
HETATM   58  N6  UNL     1     -17.364  -1.338   3.016  1.00  0.00           N  
HETATM   59  C38 UNL     1     -16.147  -0.742   3.049  1.00  0.00           C  
HETATM   60  N7  UNL     1     -15.441  -0.462   1.928  1.00  0.00           N  
HETATM   61  C39 UNL     1     -16.013  -0.811   0.754  1.00  0.00           C  
HETATM   62  C40 UNL     1     -14.070   1.338  -0.528  1.00  0.00           C  
HETATM   63  O13 UNL     1     -14.700   2.150  -1.458  1.00  0.00           O  
HETATM   64  C41 UNL     1     -12.574   1.461  -0.576  1.00  0.00           C  
HETATM   65  O14 UNL     1     -12.016   1.878   0.609  1.00  0.00           O  
HETATM   66  P3  UNL     1     -11.111   3.271   0.543  1.00  0.00           P  
HETATM   67  O15 UNL     1      -9.704   2.904   0.132  1.00  0.00           O  
HETATM   68  O16 UNL     1     -11.702   4.370  -0.599  1.00  0.00           O  
HETATM   69  O17 UNL     1     -11.005   4.050   2.043  1.00  0.00           O  
HETATM   70  H1  UNL     1      13.080  -3.132   3.708  1.00  0.00           H  
HETATM   71  H2  UNL     1      14.739  -2.315   3.939  1.00  0.00           H  
HETATM   72  H3  UNL     1      14.593  -4.071   3.753  1.00  0.00           H  
HETATM   73  H4  UNL     1      13.914  -3.980   1.517  1.00  0.00           H  
HETATM   74  H5  UNL     1      13.623  -2.267   1.430  1.00  0.00           H  
HETATM   75  H6  UNL     1      16.318  -3.897   1.689  1.00  0.00           H  
HETATM   76  H7  UNL     1      17.453  -2.234   0.674  1.00  0.00           H  
HETATM   77  H8  UNL     1      16.688   0.104   0.958  1.00  0.00           H  
HETATM   78  H9  UNL     1      16.154  -0.576  -0.557  1.00  0.00           H  
HETATM   79  H10 UNL     1      14.276  -0.134   1.883  1.00  0.00           H  
HETATM   80  H11 UNL     1      12.730   0.459   0.229  1.00  0.00           H  
HETATM   81  H12 UNL     1      13.124  -0.532  -2.003  1.00  0.00           H  
HETATM   82  H13 UNL     1      14.897  -0.468  -1.885  1.00  0.00           H  
HETATM   83  H14 UNL     1      14.563   2.227  -1.752  1.00  0.00           H  
HETATM   84  H15 UNL     1      13.120   2.858  -3.477  1.00  0.00           H  
HETATM   85  H16 UNL     1      12.391   0.848  -4.918  1.00  0.00           H  
HETATM   86  H17 UNL     1      12.204  -0.186  -3.510  1.00  0.00           H  
HETATM   87  H18 UNL     1      10.084   0.723  -4.353  1.00  0.00           H  
HETATM   88  H19 UNL     1      10.666   2.378  -4.268  1.00  0.00           H  
HETATM   89  H20 UNL     1       9.007   1.933  -2.665  1.00  0.00           H  
HETATM   90  H21 UNL     1       9.866   0.555  -1.982  1.00  0.00           H  
HETATM   91  H22 UNL     1      10.672   3.531  -1.884  1.00  0.00           H  
HETATM   92  H23 UNL     1      11.553   2.151  -0.998  1.00  0.00           H  
HETATM   93  H24 UNL     1       8.725   3.150  -0.619  1.00  0.00           H  
HETATM   94  H25 UNL     1      10.121   3.424   0.439  1.00  0.00           H  
HETATM   95  H26 UNL     1      10.241   0.955   0.947  1.00  0.00           H  
HETATM   96  H27 UNL     1       8.908   0.672  -0.211  1.00  0.00           H  
HETATM   97  H28 UNL     1       8.196   0.880   2.279  1.00  0.00           H  
HETATM   98  H29 UNL     1       8.926   2.491   2.292  1.00  0.00           H  
HETATM   99  H30 UNL     1       6.540   2.572   2.129  1.00  0.00           H  
HETATM  100  H31 UNL     1       7.356   3.424   0.819  1.00  0.00           H  
HETATM  101  H32 UNL     1       5.430   2.289  -0.060  1.00  0.00           H  
HETATM  102  H33 UNL     1       6.762   1.295  -0.661  1.00  0.00           H  
HETATM  103  H34 UNL     1       2.435  -1.394   0.038  1.00  0.00           H  
HETATM  104  H35 UNL     1       2.943  -0.538   1.574  1.00  0.00           H  
HETATM  105  H36 UNL     1       2.745   0.733  -1.207  1.00  0.00           H  
HETATM  106  H37 UNL     1       3.212   1.579   0.282  1.00  0.00           H  
HETATM  107  H38 UNL     1      -0.642   3.099  -0.661  1.00  0.00           H  
HETATM  108  H39 UNL     1      -0.411   2.003   2.346  1.00  0.00           H  
HETATM  109  H40 UNL     1      -1.779   1.323   1.428  1.00  0.00           H  
HETATM  110  H41 UNL     1       0.653  -0.289   2.352  1.00  0.00           H  
HETATM  111  H42 UNL     1      -0.980  -0.270   3.193  1.00  0.00           H  
HETATM  112  H43 UNL     1      -3.359  -0.889   2.660  1.00  0.00           H  
HETATM  113  H44 UNL     1      -3.267  -3.221   0.784  1.00  0.00           H  
HETATM  114  H45 UNL     1      -1.871  -4.064  -0.739  1.00  0.00           H  
HETATM  115  H46 UNL     1      -4.027  -4.088  -1.067  1.00  0.00           H  
HETATM  116  H47 UNL     1      -4.710  -3.044  -2.421  1.00  0.00           H  
HETATM  117  H48 UNL     1      -2.986  -3.527  -2.417  1.00  0.00           H  
HETATM  118  H49 UNL     1      -3.067  -0.852  -2.745  1.00  0.00           H  
HETATM  119  H50 UNL     1      -1.649  -1.927  -2.237  1.00  0.00           H  
HETATM  120  H51 UNL     1      -2.008  -0.442  -1.292  1.00  0.00           H  
HETATM  121  H52 UNL     1      -5.054  -0.795  -1.650  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.196  -0.163  -0.238  1.00  0.00           H  
HETATM  123  H54 UNL     1      -6.994   0.882   2.138  1.00  0.00           H  
HETATM  124  H55 UNL     1      -8.721  -3.718   0.964  1.00  0.00           H  
HETATM  125  H56 UNL     1     -10.081   0.404  -1.066  1.00  0.00           H  
HETATM  126  H57 UNL     1     -10.576  -0.142   0.533  1.00  0.00           H  
HETATM  127  H58 UNL     1     -12.196   0.017  -2.075  1.00  0.00           H  
HETATM  128  H59 UNL     1     -14.232  -0.097  -2.059  1.00  0.00           H  
HETATM  129  H60 UNL     1     -16.422  -1.202  -2.389  1.00  0.00           H  
HETATM  130  H61 UNL     1     -19.981  -1.846   1.279  1.00  0.00           H  
HETATM  131  H62 UNL     1     -19.390  -3.225   2.275  1.00  0.00           H  
HETATM  132  H63 UNL     1     -15.770  -0.496   4.037  1.00  0.00           H  
HETATM  133  H64 UNL     1     -14.485   1.582   0.469  1.00  0.00           H  
HETATM  134  H65 UNL     1     -14.604   1.880  -2.386  1.00  0.00           H  
HETATM  135  H66 UNL     1     -12.315   2.179  -1.374  1.00  0.00           H  
HETATM  136  H67 UNL     1     -12.463   4.844  -0.184  1.00  0.00           H  
HETATM  137  H68 UNL     1     -11.873   4.027   2.527  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    4   75
CONECT    4    5   76
CONECT    5    6   77   78
CONECT    6    7    7   79
CONECT    7    8   80
CONECT    8    9   81   82
CONECT    9   10   10   83
CONECT   10   11   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   97   98
CONECT   18   19   99  100
CONECT   19   20  101  102
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  103  104
CONECT   24   25  105  106
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  107
CONECT   28   29  108  109
CONECT   29   30  110  111
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  112
CONECT   33   34   35  113
CONECT   34  114
CONECT   35   36   37   38
CONECT   36  115  116  117
CONECT   37  118  119  120
CONECT   38   39  121  122
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  123
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  124
CONECT   47   48
CONECT   48   49  125  126
CONECT   49   50   64  127
CONECT   50   51
CONECT   51   52   62  128
CONECT   52   53   61
CONECT   53   54   54  129
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  130  131
CONECT   58   59   59
CONECT   59   60  132
CONECT   60   61   61
CONECT   62   63   64  133
CONECT   63  134
CONECT   64   65  135
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  136
CONECT   69  137
END
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SMILES for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)

[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
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INCHI for HMDB0062216 (11Z,14Z,17Z-eicosatrienoyl-CoA)

InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-/t30-,34?,35?,36+,40-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC41H68N7O17P3S
Average Molecular Weight1056.01
Monoisotopic Molecular Weight1055.360525926
IUPAC Name(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-/t30-,34?,35?,36+,40-/m1/s1
InChI KeyBVBYYRVLCDMZNJ-UDTSHSQKSA-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
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Fatty amide
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Oxolane
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.51 g/lALOGPS
LogP3.35ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.62ALOGPS
logP1.55ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)6.43ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity259.45 m³·mol⁻¹ChemAxon
Polarizability105.24 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-2H]-300.24130932474
DeepCCS[M+Na]+274.26330932474
AllCCS[M+H]+303.132859911
AllCCS[M+H-H2O]+303.632859911
AllCCS[M+NH4]+302.632859911
AllCCS[M+Na]+302.432859911
AllCCS[M-H]-314.032859911
AllCCS[M+Na-2H]-320.232859911
AllCCS[M+HCOO]-327.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.5.11 minutes32390414
Predicted by Siyang on May 30, 202217.0822 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.87 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2997.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid135.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid201.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid178.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid694.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid676.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)704.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1311.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid778.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1056.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid485.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid401.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate296.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA77.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 10V, Positive-QTOFsplash10-000i-4905410200-85ab31da09b31425a7972017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 20V, Positive-QTOFsplash10-000i-2916320000-33165c4f2b4445af6b5f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-f8944de87832672c5cb82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 10V, Negative-QTOFsplash10-0far-9741331500-d699b6754f96640c58362017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 20V, Negative-QTOFsplash10-001i-4910210100-4a7f400b1f2bc495ef622017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-90f199e02e92f64f590f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 10V, Negative-QTOFsplash10-0udi-9000000000-73a02022ade9ce8b68312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 20V, Negative-QTOFsplash10-0ug0-9010203200-8ff9f79ad71dac2872822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 40V, Negative-QTOFsplash10-004r-9000201202-02f3db477520229164dc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 10V, Positive-QTOFsplash10-0a4i-9000000001-a2038badf006c707184e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 20V, Positive-QTOFsplash10-01qi-9000100317-3a3b6eb48edaaf06166c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11Z,14Z,17Z-eicosatrienoyl-CoA 40V, Positive-QTOFsplash10-0002-1100690000-c70a7877c096e76bf85b2021-09-24Wishart 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 Compound52922032
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.