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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (114)transporters (1) Show 115 proteins XML

enzymes (114)transporters (1) Show 115 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 03:47:32 UTC

Update Date

2022-03-07 02:49:19 UTC

HMDB ID

HMDB0003712

Secondary Accession Numbers

HMDB03712

Metabolite Identification

Common Name

(2E)-Dodecenoyl-CoA

Description

(2E)-Dodecenoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme acyl-CoA oxidase [EC-1.3.3.6], and enzymes acyl-CoA dehydrogenase, long-chain-acyl-CoA dehydrogenase [EC 1.3.99.3-1.3.99.13]; (2E)-Dodecenoyl-CoA is an intermediate in fatty acid elongation in mitochondria, being the substrate of the enzyme enoyl-CoA hydratase and [EC 4.2.1.17]. (KEGG).

Structure

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


  Mrv1652305171801242D          

 61 63  0  0  0  0            999 V2000
  -19.1865   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1865   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    4.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1852    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4707    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    3.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3260    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    3.3844    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    4.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    4.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    5.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    6.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    5.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    3.6394    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 44 39  1  0  0  0  0
 52 48  1  0  0  0  0
 56 51  1  0  0  0  0
 58 32  1  0  0  0  0
 59 35  1  0  0  0  0
 60 46  1  0  0  0  0
 61 46  1  0  0  0  0
M  END

HMDB0003712
     RDKit          3D
(2E)-Dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   15.3504   -1.5079    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1355   -0.2723    2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4111    0.9448    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4192    1.5500    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2390    0.7336    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    1.4311    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8161    2.7461    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    3.4789   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    2.9304   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850    1.6046   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    0.5648   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    0.4782    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    1.4837    1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -0.9866    1.2070 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -2.3887    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -2.2928   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -2.0953   -1.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -2.9992   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -4.0057    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -2.7103   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -3.6327    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -3.3806    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -2.1559    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.1483    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.9331    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -3.2083    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -1.3048   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.3137   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.0000   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -1.0778   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.5204   -1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.2497   -1.8815 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0016   -1.4593   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    1.0535   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    0.0019   -3.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1633    0.4722   -3.7877 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7269   -0.4867   -4.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0046   -4.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    0.4268   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2780    1.0792   -2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1595    1.0574   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3748   -0.2594   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7199   -0.5458   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3646   -0.4808    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6398   -0.2444    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7925   -0.2774    1.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945   -0.5403    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2070   -0.6786    3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1283   -0.5450    4.6540 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9229   -0.9450    3.8587 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0519   -1.0696    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260   -0.9357    1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7127   -0.6667    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1993    0.4560   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5372    0.5922   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4707    1.7013   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1740    2.1760   -0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6803    3.7551   -0.7970 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.0049    4.0701   -2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1417    3.9144    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5944    4.8725   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -2.3750    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4314   -1.5710    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2072   -1.7449    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7587   -0.0347    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9165   -0.5164    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2035    1.7111    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9104    0.7770    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0634    2.5042    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9528    1.9532    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    0.5608    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5026   -0.2394    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9686    1.6641   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142    0.7356    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328    3.3950    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4154    2.6640    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5248    3.6968   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    4.5193    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    3.6447   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    3.1439    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    1.4205   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -0.3467   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   -2.6928   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -3.2776    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -3.2491   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -1.5021   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -1.2397   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.6589   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -2.8121   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -3.3619    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -4.6946    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -4.1965    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.3016    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -3.5246    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.3084   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -3.3518   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -2.2117   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.1976   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    0.7044    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.5335   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -1.9878   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -0.3526    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    1.0746   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    2.6208   -4.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8121    0.6923   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348    2.1522   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6155    1.6290   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7993   -1.5482   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4277   -0.0572   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0489   -1.0030    4.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8785    0.0143    5.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154   -1.2883    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7662    0.1994   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7455    0.9542   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3568    2.4455   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9969    4.3534    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5372    4.7832    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
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  7 75  1  0
  7 76  1  0
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 10 81  1  0
 11 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
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 21 90  1  0
 21 91  1  0
 22 92  1  0
 25 93  1  0
 26 94  1  0
 28 95  1  0
 28 96  1  0
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 29 98  1  0
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 29100  1  0
 30101  1  0
 30102  1  0
 34103  1  0
 38104  1  0
 40105  1  0
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 45109  1  0
 49110  1  0
 49111  1  0
 51112  1  0
 54113  1  0
 55114  1  0
 56115  1  0
 60116  1  0
 61117  1  0
M  END


  Mrv1652305171801242D          

 61 63  0  0  0  0            999 V2000
  -19.1865   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1865   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7575    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0431    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3286    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996    4.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1852    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4707    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0418    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    4.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    3.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3260    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    4.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    3.3844    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    4.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    4.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    5.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    6.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    5.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    3.6394    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 44 39  1  0  0  0  0
 52 48  1  0  0  0  0
 56 51  1  0  0  0  0
 58 32  1  0  0  0  0
 59 35  1  0  0  0  0
 60 46  1  0  0  0  0
 61 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003712

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)

> <INCHI_KEY>
IRFYVBULXZMEDE-UHFFFAOYSA-N

> <FORMULA>
C33H56N7O17P3S

> <MOLECULAR_WEIGHT>
947.82

> <EXACT_MASS>
947.266625539

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
91.59305892608474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(dodec-2-enoylsulfanyl)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>
1.41

> <JCHEM_LOGP>
-0.9488084581479616

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
219.33720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(dodec-2-enoylsulfanyl)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

$$$$

HMDB0003712
     RDKit          3D
(2E)-Dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   15.3504   -1.5079    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1355   -0.2723    2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4111    0.9448    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4192    1.5500    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2390    0.7336    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    1.4311    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8161    2.7461    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    3.4789   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    2.9304   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850    1.6046   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    0.5648   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    0.4782    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    1.4837    1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -0.9866    1.2070 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -2.3887    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -2.2928   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -2.0953   -1.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -2.9992   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -4.0057    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -2.7103   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -3.6327    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -3.3806    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -2.1559    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.1483    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.9331    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -3.2083    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -1.3048   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.3137   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.0000   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -1.0778   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.5204   -1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.2497   -1.8815 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0016   -1.4593   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    1.0535   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    0.0019   -3.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1633    0.4722   -3.7877 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7269   -0.4867   -4.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0046   -4.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    0.4268   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2780    1.0792   -2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7199   -0.5458   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3646   -0.4808    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7925   -0.2774    1.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945   -0.5403    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2070   -0.6786    3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9229   -0.9450    3.8587 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0519   -1.0696    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260   -0.9357    1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1993    0.4560   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5372    0.5922   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9987   -2.3750    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4314   -1.5710    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9165   -0.5164    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6411    0.5608    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5026   -0.2394    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9686    1.6641   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142    0.7356    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328    3.3950    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4154    2.6640    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5248    3.6968   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    4.5193    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    3.6447   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    3.1439    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    1.4205   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -0.3467   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   -2.6928   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -3.2776    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -3.2491   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -1.5021   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -1.2397   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.6589   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -2.8121   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -3.3619    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -4.6946    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -4.1965    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.3016    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -3.5246    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.3084   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -3.3518   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -2.2117   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.1976   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    0.7044    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.5335   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -1.9878   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -0.3526    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    1.0746   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    2.6208   -4.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8121    0.6923   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348    2.1522   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6155    1.6290   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7993   -1.5482   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4277   -0.0572   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0489   -1.0030    4.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8785    0.0143    5.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154   -1.2883    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7662    0.1994   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9969    4.3534    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5372    4.7832    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -35.815  -5.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -35.815  -3.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -34.481  -3.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.481  -1.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.147  -0.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.147   0.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.814   1.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -31.814   3.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.480   3.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.480   5.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -29.146   6.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.146   7.634   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -30.480   8.404   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0     -27.813   8.404   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0     -26.479   7.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -25.145   8.404   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -23.812   7.634   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -22.478   8.404   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -22.478   9.944   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -21.144   7.634   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -19.811   8.404   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -18.477   7.634   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -17.143   8.404   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -17.143   9.944   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -15.810   7.634   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.810   6.094   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.476   8.404   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.706   7.070   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.246   9.737   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.142   9.174   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.809   8.404   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0     -10.475   9.174   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      -9.705   7.840   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.141   9.944   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      -7.807   9.174   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      -8.577   7.840   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.474   8.404   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.140   9.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.806   8.404   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.400   9.030   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.369   7.886   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.139   6.552   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.513   5.145   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.645   6.872   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.790   5.842   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      -6.255   6.318   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0      -5.779   7.782   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       0.162   8.047   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       1.193   6.902   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       2.600   7.529   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.439   9.060   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.932   9.380   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       0.457  10.845   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       1.487  11.989   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       2.993  11.669   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       3.469  10.205   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       4.976   9.884   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0     -11.245  10.507   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -7.037  10.507   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -6.730   4.853   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.719   6.794   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   58                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   59                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   39                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   60   61                                             
CONECT   47   46                                                            
CONECT   48   41   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   48                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   51                                                  
CONECT   57   56                                                            
CONECT   58   32                                                            
CONECT   59   35                                                            
CONECT   60   46                                                            
CONECT   61   46                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0003712
HETATM    1  C1  UNL     1      15.350  -1.508   1.949  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.135  -0.272   2.210  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.411   0.945   2.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.419   1.550   1.722  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.239   0.734   1.367  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.316   1.431   0.363  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.816   2.746   0.877  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.916   3.479  -0.042  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.592   2.930  -0.380  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.485   1.605  -0.965  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.815   0.565  -0.492  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.035   0.478   0.698  1.00  0.00           C  
HETATM   13  O1  UNL     1       7.917   1.484   1.454  1.00  0.00           O  
HETATM   14  S1  UNL     1       7.198  -0.987   1.207  1.00  0.00           S  
HETATM   15  C13 UNL     1       7.306  -2.389   0.134  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.571  -2.293  -1.166  1.00  0.00           C  
HETATM   17  N1  UNL     1       5.160  -2.095  -1.050  1.00  0.00           N  
HETATM   18  C15 UNL     1       4.314  -2.999  -0.348  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.762  -4.006   0.222  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.853  -2.710  -0.313  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.151  -3.633   0.670  1.00  0.00           C  
HETATM   22  N2  UNL     1       0.733  -3.381   0.654  1.00  0.00           N  
HETATM   23  C18 UNL     1       0.107  -2.156   0.916  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.842  -1.148   1.196  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.360  -1.933   0.887  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.962  -3.208   0.862  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.748  -1.305  -0.451  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.333  -2.314  -1.505  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.031   0.000  -0.606  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.245  -1.078  -0.535  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.594  -0.520  -1.754  1.00  0.00           O  
HETATM   32  P1  UNL     1      -5.230  -0.250  -1.881  1.00  0.00           P  
HETATM   33  O6  UNL     1      -6.002  -1.459  -1.428  1.00  0.00           O  
HETATM   34  O7  UNL     1      -5.773   1.054  -0.947  1.00  0.00           O  
HETATM   35  O8  UNL     1      -5.578   0.002  -3.520  1.00  0.00           O  
HETATM   36  P2  UNL     1      -7.163   0.472  -3.788  1.00  0.00           P  
HETATM   37  O9  UNL     1      -7.727  -0.487  -4.843  1.00  0.00           O  
HETATM   38  O10 UNL     1      -7.190   2.005  -4.496  1.00  0.00           O  
HETATM   39  O11 UNL     1      -8.094   0.427  -2.388  1.00  0.00           O  
HETATM   40  C24 UNL     1      -9.278   1.079  -2.591  1.00  0.00           C  
HETATM   41  C25 UNL     1     -10.159   1.057  -1.334  1.00  0.00           C  
HETATM   42  O12 UNL     1     -10.375  -0.259  -1.044  1.00  0.00           O  
HETATM   43  C26 UNL     1     -11.720  -0.546  -1.207  1.00  0.00           C  
HETATM   44  N3  UNL     1     -12.365  -0.481   0.062  1.00  0.00           N  
HETATM   45  C27 UNL     1     -13.640  -0.244   0.408  1.00  0.00           C  
HETATM   46  N4  UNL     1     -13.792  -0.277   1.744  1.00  0.00           N  
HETATM   47  C28 UNL     1     -12.595  -0.540   2.265  1.00  0.00           C  
HETATM   48  C29 UNL     1     -12.207  -0.679   3.596  1.00  0.00           C  
HETATM   49  N5  UNL     1     -13.128  -0.545   4.654  1.00  0.00           N  
HETATM   50  N6  UNL     1     -10.923  -0.945   3.859  1.00  0.00           N  
HETATM   51  C30 UNL     1     -10.052  -1.070   2.843  1.00  0.00           C  
HETATM   52  N7  UNL     1     -10.426  -0.936   1.554  1.00  0.00           N  
HETATM   53  C31 UNL     1     -11.713  -0.667   1.233  1.00  0.00           C  
HETATM   54  C32 UNL     1     -12.199   0.456  -2.207  1.00  0.00           C  
HETATM   55  O13 UNL     1     -13.537   0.592  -2.332  1.00  0.00           O  
HETATM   56  C33 UNL     1     -11.471   1.701  -1.729  1.00  0.00           C  
HETATM   57  O14 UNL     1     -12.174   2.176  -0.632  1.00  0.00           O  
HETATM   58  P3  UNL     1     -12.680   3.755  -0.797  1.00  0.00           P  
HETATM   59  O15 UNL     1     -13.005   4.070  -2.223  1.00  0.00           O  
HETATM   60  O16 UNL     1     -14.142   3.914   0.079  1.00  0.00           O  
HETATM   61  O17 UNL     1     -11.594   4.872  -0.134  1.00  0.00           O  
HETATM   62  H1  UNL     1      15.999  -2.375   2.315  1.00  0.00           H  
HETATM   63  H2  UNL     1      14.431  -1.571   2.543  1.00  0.00           H  
HETATM   64  H3  UNL     1      15.207  -1.745   0.871  1.00  0.00           H  
HETATM   65  H4  UNL     1      16.759  -0.035   1.293  1.00  0.00           H  
HETATM   66  H5  UNL     1      16.917  -0.516   3.000  1.00  0.00           H  
HETATM   67  H6  UNL     1      16.204   1.711   2.894  1.00  0.00           H  
HETATM   68  H7  UNL     1      14.910   0.777   3.641  1.00  0.00           H  
HETATM   69  H8  UNL     1      14.063   2.504   2.211  1.00  0.00           H  
HETATM   70  H9  UNL     1      14.953   1.953   0.797  1.00  0.00           H  
HETATM   71  H10 UNL     1      12.641   0.561   2.291  1.00  0.00           H  
HETATM   72  H11 UNL     1      13.503  -0.239   0.905  1.00  0.00           H  
HETATM   73  H12 UNL     1      12.969   1.664  -0.524  1.00  0.00           H  
HETATM   74  H13 UNL     1      11.514   0.736   0.071  1.00  0.00           H  
HETATM   75  H14 UNL     1      12.733   3.395   1.005  1.00  0.00           H  
HETATM   76  H15 UNL     1      11.415   2.664   1.913  1.00  0.00           H  
HETATM   77  H16 UNL     1      11.525   3.697  -0.978  1.00  0.00           H  
HETATM   78  H17 UNL     1      10.757   4.519   0.394  1.00  0.00           H  
HETATM   79  H18 UNL     1       9.181   3.645  -1.208  1.00  0.00           H  
HETATM   80  H19 UNL     1       8.836   3.144   0.434  1.00  0.00           H  
HETATM   81  H20 UNL     1      10.023   1.420  -1.923  1.00  0.00           H  
HETATM   82  H21 UNL     1       8.886  -0.347  -1.115  1.00  0.00           H  
HETATM   83  H22 UNL     1       8.381  -2.693  -0.050  1.00  0.00           H  
HETATM   84  H23 UNL     1       6.896  -3.278   0.687  1.00  0.00           H  
HETATM   85  H24 UNL     1       6.715  -3.249  -1.743  1.00  0.00           H  
HETATM   86  H25 UNL     1       6.993  -1.502  -1.832  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.748  -1.240  -1.509  1.00  0.00           H  
HETATM   88  H27 UNL     1       2.728  -1.659  -0.014  1.00  0.00           H  
HETATM   89  H28 UNL     1       2.386  -2.812  -1.330  1.00  0.00           H  
HETATM   90  H29 UNL     1       2.544  -3.362   1.684  1.00  0.00           H  
HETATM   91  H30 UNL     1       2.389  -4.695   0.467  1.00  0.00           H  
HETATM   92  H31 UNL     1       0.100  -4.197   0.423  1.00  0.00           H  
HETATM   93  H32 UNL     1      -1.718  -1.302   1.692  1.00  0.00           H  
HETATM   94  H33 UNL     1      -2.249  -3.525   1.739  1.00  0.00           H  
HETATM   95  H34 UNL     1      -0.246  -2.308  -1.671  1.00  0.00           H  
HETATM   96  H35 UNL     1      -1.588  -3.352  -1.130  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.925  -2.212  -2.436  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.048  -0.198  -0.752  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.222   0.704   0.224  1.00  0.00           H  
HETATM  100  H39 UNL     1      -1.432   0.533  -1.520  1.00  0.00           H  
HETATM  101  H40 UNL     1      -3.817  -1.988  -0.317  1.00  0.00           H  
HETATM  102  H41 UNL     1      -3.481  -0.353   0.297  1.00  0.00           H  
HETATM  103  H42 UNL     1      -5.336   1.075  -0.080  1.00  0.00           H  
HETATM  104  H43 UNL     1      -6.545   2.621  -4.080  1.00  0.00           H  
HETATM  105  H44 UNL     1      -9.812   0.692  -3.476  1.00  0.00           H  
HETATM  106  H45 UNL     1      -9.035   2.152  -2.855  1.00  0.00           H  
HETATM  107  H46 UNL     1      -9.616   1.629  -0.555  1.00  0.00           H  
HETATM  108  H47 UNL     1     -11.799  -1.548  -1.667  1.00  0.00           H  
HETATM  109  H48 UNL     1     -14.428  -0.057  -0.273  1.00  0.00           H  
HETATM  110  H49 UNL     1     -14.049  -1.003   4.597  1.00  0.00           H  
HETATM  111  H50 UNL     1     -12.879   0.014   5.484  1.00  0.00           H  
HETATM  112  H51 UNL     1      -9.015  -1.288   3.094  1.00  0.00           H  
HETATM  113  H52 UNL     1     -11.766   0.199  -3.178  1.00  0.00           H  
HETATM  114  H53 UNL     1     -13.745   0.954  -3.229  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.357   2.445  -2.525  1.00  0.00           H  
HETATM  116  H55 UNL     1     -13.997   4.353   0.952  1.00  0.00           H  
HETATM  117  H56 UNL     1     -11.537   4.783   0.850  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   11   81
CONECT   11   12   82
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87
CONECT   18   19   19   20
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   92
CONECT   23   24   24   25
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   29   30
CONECT   28   95   96   97
CONECT   29   98   99  100
CONECT   30   31  101  102
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  103
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  104
CONECT   39   40
CONECT   40   41  105  106
CONECT   41   42   56  107
CONECT   42   43
CONECT   43   44   54  108
CONECT   44   45   53
CONECT   45   46   46  109
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  110  111
CONECT   50   51   51
CONECT   51   52  112
CONECT   52   53   53
CONECT   54   55   56  113
CONECT   55  114
CONECT   56   57  115
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  116
CONECT   61  117
END

HMDB0003712
     RDKit          3D
(2E)-Dodecenoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   15.3504   -1.5079    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1355   -0.2723    2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4111    0.9448    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4192    1.5500    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2390    0.7336    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    1.4311    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8161    2.7461    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    3.4789   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    2.9304   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850    1.6046   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    0.5648   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    0.4782    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    1.4837    1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -0.9866    1.2070 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -2.3887    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -2.2928   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -2.0953   -1.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -2.9992   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -4.0057    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -2.7103   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -3.6327    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -3.3806    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -2.1559    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -1.1483    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.9331    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -3.2083    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -1.3048   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.3137   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.0000   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -1.0778   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.5204   -1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.2497   -1.8815 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0016   -1.4593   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    1.0535   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    0.0019   -3.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1633    0.4722   -3.7877 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7269   -0.4867   -4.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.0046   -4.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    0.4268   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2780    1.0792   -2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1595    1.0574   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3748   -0.2594   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7199   -0.5458   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3646   -0.4808    0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6398   -0.2444    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7925   -0.2774    1.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5945   -0.5403    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2070   -0.6786    3.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1283   -0.5450    4.6540 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9229   -0.9450    3.8587 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0519   -1.0696    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260   -0.9357    1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7127   -0.6667    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1993    0.4560   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5372    0.5922   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4707    1.7013   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1740    2.1760   -0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6803    3.7551   -0.7970 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.0049    4.0701   -2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1417    3.9144    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5944    4.8725   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -2.3750    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4314   -1.5710    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2072   -1.7449    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7587   -0.0347    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9165   -0.5164    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2035    1.7111    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9104    0.7770    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0634    2.5042    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9528    1.9532    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    0.5608    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5026   -0.2394    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9686    1.6641   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142    0.7356    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328    3.3950    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4154    2.6640    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5248    3.6968   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    4.5193    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    3.6447   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    3.1439    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    1.4205   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -0.3467   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   -2.6928   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956   -3.2776    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -3.2491   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -1.5021   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -1.2397   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.6589   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -2.8121   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -3.3619    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -4.6946    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -4.1965    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.3016    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -3.5246    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -2.3084   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -3.3518   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -2.2117   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.1976   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    0.7044    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    0.5335   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -1.9878   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -0.3526    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    1.0746   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    2.6208   -4.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8121    0.6923   -3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348    2.1522   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6155    1.6290   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7993   -1.5482   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4277   -0.0572   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0489   -1.0030    4.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8785    0.0143    5.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154   -1.2883    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7662    0.1994   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7455    0.9542   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3568    2.4455   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9969    4.3534    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5372    4.7832    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 20 21  1  0
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 25 26  1  0
 25 27  1  0
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  3 68  1  0
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 29100  1  0
 30101  1  0
 30102  1  0
 34103  1  0
 38104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 43108  1  0
 45109  1  0
 49110  1  0
 49111  1  0
 51112  1  0
 54113  1  0
 55114  1  0
 56115  1  0
 60116  1  0
 61117  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dodecenoyl-CoA	HMDB
Dodecenoyl+2-dodecenoyl, (e)-isomer	HMDB
Dodecenoyl-coenzyme A	HMDB
Dodecenoyl+2-dodecenoyl	HMDB

Chemical Formula

C₃₃H₅₆N₇O₁₇P₃S

Average Molecular Weight

947.82

Monoisotopic Molecular Weight

947.266625539

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(dodec-2-enoylsulfanyl)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

[5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(dodec-2-enoylsulfanyl)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

1066-12-2

SMILES

CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)

InChI Key

IRFYVBULXZMEDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0003712)
Membrane (HMDB: HMDB0003712)

Source

Exogenous

Exogenous (HMDB: HMDB0003712)

Food

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0003712)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids (PathBank: SMP0063640)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0087294)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0002368)
Fatty Acid Elongation (PathBank: SMP0121069)
Fatty Acid Oxidation (Laurate) (PathBank: SMP0121349)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0063612)

Disease pathway

Long-Chain-3-Hydroxyacyl-CoA Dehydrogenase Deficiency (LCHAD) (PathBank: SMP0120827)

Role

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	0.519	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.56 g/L	ALOGPS
logP	1.41	ALOGPS
logP	-0.95	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	219.34 m³·mol⁻¹	ChemAxon
Polarizability	91.59 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]+	254.706	30932474
DeepCCS	[M-H]-	252.815	30932474
DeepCCS	[M-2H]-	286.148	30932474
DeepCCS	[M+Na]+	260.536	30932474
AllCCS	[M+H]+	279.6	32859911
AllCCS	[M+H-H2O]+	280.2	32859911
AllCCS	[M+NH4]+	279.0	32859911
AllCCS	[M+Na]+	278.8	32859911
AllCCS	[M-H]-	282.3	32859911
AllCCS	[M+Na-2H]-	287.9	32859911
AllCCS	[M+HCOO]-	294.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.57 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1176 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	343.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2439.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	138.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	158.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	157.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	480.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	624.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	930.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	949.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	584.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	864.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	327.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	142.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	97.7 seconds	40023050

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 - (2E)-Dodecenoyl-CoA 10V, Positive-QTOF	splash10-000i-1911100102-0f015aa2662cd015dc13	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 20V, Positive-QTOF	splash10-000i-0921300000-e08ae94553bbc696f915	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-a1c3b4a949ebec134a76	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 10V, Negative-QTOF	splash10-0059-3922031304-7a5148734e1f08e8257c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 20V, Negative-QTOF	splash10-003r-3901110000-038ea5434d96880190a1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-1c0fd446ddee5cce1b46	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 10V, Negative-QTOF	splash10-0002-0000000009-983824b3dc4935215fda	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 20V, Negative-QTOF	splash10-004j-4200302409-0c27a425d05507057591	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 40V, Negative-QTOF	splash10-00p0-3302501906-4e51e92e28749536f9b4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 10V, Positive-QTOF	splash10-0002-0000000019-af69a666b358b30d70f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 20V, Positive-QTOF	splash10-000i-1901000456-82b2f81fe92b050b4cdb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E)-Dodecenoyl-CoA 40V, Positive-QTOF	splash10-0006-0002900000-e1034929d627103b76e0	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty Acid Elongation In Mitochondria
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids		Not Available
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		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

FDB023218

KNApSAcK ID

Not Available

Chemspider ID

4338537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5165851

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

DD2COA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Struijk, Cornelia B.; Beerthuis, R. K. The enzymic conversion of 3cis-and 3trans-alkenoyl-CoA esters into their 2trans-isomers. Biochimica et Biophysica Acta, Lipids and Lipid Metabolism (1966), 116(1), 12-22.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 115 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Enzyme Details

2. 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

Enzyme Details

3. 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

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Reactions

Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Reactions

Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Reactions

Lauroyl-CoA + FAD → (2E)-Dodecenoyl-CoA + FADH	details

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 115 proteins in total.

Show all enzymes and transporters

Showing metabocard for (2E)-Dodecenoyl-CoA (HMDB0003712)

MOL for HMDB0003712 ((2E)-Dodecenoyl-CoA)

3D MOL for HMDB0003712 ((2E)-Dodecenoyl-CoA)

3D SDF for HMDB0003712 ((2E)-Dodecenoyl-CoA)

3D-SDF for HMDB0003712 ((2E)-Dodecenoyl-CoA)

PDB for HMDB0003712 ((2E)-Dodecenoyl-CoA)

3D PDB for HMDB0003712 ((2E)-Dodecenoyl-CoA)

SMILES for HMDB0003712 ((2E)-Dodecenoyl-CoA)

INCHI for HMDB0003712 ((2E)-Dodecenoyl-CoA)

Structure for HMDB0003712 ((2E)-Dodecenoyl-CoA)

3D Structure for HMDB0003712 ((2E)-Dodecenoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Transporters