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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:23 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012480

Secondary Accession Numbers

HMDB12480

Metabolite Identification

Common Name

(4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA

Description

(4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA is an acyl-CoA with (4R,8R,12R)-trimethyl-2E-tridecenoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP.

Structure

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


  Mrv1652305171805512D          

 65 67  0  0  0  0            999 V2000
  -19.9009   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1865   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4720   -3.3355    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
  -17.0431   -0.8605    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
  -15.6141    1.6145    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
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 52  1  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
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 48 43  1  0  0  0  0
 56 52  1  0  0  0  0
 60 55  1  0  0  0  0
 62 36  1  0  0  0  0
 63 39  1  0  0  0  0
 64 50  1  0  0  0  0
 65 50  1  0  0  0  0
M  END

HMDB0012480
     RDKit          3D
(4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   15.7862    2.3427    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3299    2.0803    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7079    3.3932   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2056    1.1489   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8191   -0.1731   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4509   -1.0880    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893   -1.6478    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1730   -2.5913    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -0.6018    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671   -1.1863    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1815   -1.9800   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081   -2.4977   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737   -3.3225   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8937   -1.3412    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746   -1.2057    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -1.0533    2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -1.8872    3.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    0.1594    3.3784 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097    1.2264    2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    0.5409    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    0.0364    1.8460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6810    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.8134   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -1.2537    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -1.5248    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.2486    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.0807   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.1098   -1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    1.3048   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    2.2578   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.4542   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.9283   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.6449   -3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    0.9807   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105    1.1900   -1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    0.6072   -1.0064 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7685    1.5673   -1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    0.4682    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1193   -0.9009   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361   -1.7233   -0.4036 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1013   -1.5943    0.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0587   -3.3836   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4456   -1.0312   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4697   -1.9732   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7987   -1.2356    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9153   -0.4022   -1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8935    0.9110   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2437    1.4900   -0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6382    2.7000   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9829    2.8136   -0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4519    1.6523   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7161    1.2344   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8686    2.0366   -1.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8439   -0.0117   -1.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7860   -0.8377   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5617   -0.4103   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3421    0.8286   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2730    0.9756    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6936    2.0292    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7152   -0.3856    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8760   -0.1876    1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7964   -0.4736    3.5860 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.3222    0.8206    4.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6411   -1.6430    3.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3054   -0.8106    4.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3802    2.6191   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8016    3.1883    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808    1.4988    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.7418    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8095    3.6439    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3710    3.4005   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3963    4.2614   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2460    1.2628   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9105    1.6825   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9545    0.0254   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7596   -0.6863   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1794   -1.9849   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7321   -0.6819    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326   -2.2571   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7116   -3.4955    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8243   -2.1647    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082   -2.8207    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591    0.0149    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9619    0.0125   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9970   -0.2877    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509   -1.7131    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662   -2.7457   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488   -1.2561   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   -3.1202    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -2.6949   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9249   -3.9934   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894   -3.9520   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -0.7146   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65129  1  0
M  END


  Mrv1652305171805512D          

 65 67  0  0  0  0            999 V2000
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 48 43  1  0  0  0  0
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 60 55  1  0  0  0  0
 62 36  1  0  0  0  0
 63 39  1  0  0  0  0
 64 50  1  0  0  0  0
 65 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012480

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)C=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/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)

> <INCHI_KEY>
XDRCVDXWYZRMDN-UHFFFAOYSA-N

> <FORMULA>
C37H64N7O17P3S

> <MOLECULAR_WEIGHT>
1003.93

> <EXACT_MASS>
1003.329225797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
100.0481749277267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
0.35681749585203787

> <ALOGPS_LOGS>
-2.80

> <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>
237.58400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012480
     RDKit          3D
(4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   15.7862    2.3427    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3299    2.0803    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7079    3.3932   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2056    1.1489   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8191   -0.1731   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4509   -1.0880    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893   -1.6478    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1730   -2.5913    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -0.6018    0.4700 C   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                                  
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HETATM   43  C   UNK     0      -3.806   8.404   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.400   9.030   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.369   7.886   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.139   6.552   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.513   5.145   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.645   6.872   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.790   5.842   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      -6.255   6.318   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0      -5.779   7.782   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       0.162   8.047   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       1.193   6.902   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       2.600   7.529   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       2.439   9.060   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.932   9.380   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       0.457  10.845   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       1.487  11.989   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       2.993  11.669   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       3.469  10.205   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       4.976   9.884   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0     -11.245  10.507   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.037  10.507   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.730   4.853   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.719   6.794   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   62                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   63                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   43                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   64   65                                             
CONECT   51   50                                                            
CONECT   52   45   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   52                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   55                                                  
CONECT   61   60                                                            
CONECT   62   36                                                            
CONECT   63   39                                                            
CONECT   64   50                                                            
CONECT   65   50                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

COMPND    HMDB0012480
HETATM    1  C1  UNL     1      15.786   2.343   0.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.330   2.080   0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.708   3.393  -0.396  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.206   1.149  -1.165  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.819  -0.173  -0.999  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.451  -1.088   0.072  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.089  -1.648   0.231  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.173  -2.591   1.446  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.060  -0.602   0.470  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.667  -1.186   0.668  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.182  -1.980  -0.513  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.808  -2.498  -0.174  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.174  -3.323  -1.238  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.894  -1.341   0.159  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.475  -1.206   1.397  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.039  -1.053   2.652  1.00  0.00           C  
HETATM   17  O1  UNL     1       7.456  -1.887   3.571  1.00  0.00           O  
HETATM   18  S1  UNL     1       5.901   0.159   3.378  1.00  0.00           S  
HETATM   19  C17 UNL     1       5.210   1.226   2.103  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.269   0.541   1.196  1.00  0.00           C  
HETATM   21  N1  UNL     1       3.092   0.036   1.846  1.00  0.00           N  
HETATM   22  C19 UNL     1       2.093  -0.681   1.162  1.00  0.00           C  
HETATM   23  O2  UNL     1       2.313  -0.813  -0.108  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.889  -1.254   1.768  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.089  -1.525   0.604  1.00  0.00           C  
HETATM   26  N2  UNL     1      -0.472  -0.249   0.056  1.00  0.00           N  
HETATM   27  C22 UNL     1      -1.332  -0.081  -1.089  1.00  0.00           C  
HETATM   28  O3  UNL     1      -1.740  -1.110  -1.662  1.00  0.00           O  
HETATM   29  C23 UNL     1      -1.668   1.305  -1.498  1.00  0.00           C  
HETATM   30  O4  UNL     1      -1.410   2.258  -0.555  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.014   1.454  -2.107  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.243   2.928  -2.423  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.130   0.645  -3.402  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.124   0.981  -1.216  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.311   1.190  -1.947  1.00  0.00           O  
HETATM   36  P1  UNL     1      -6.590   0.607  -1.006  1.00  0.00           P  
HETATM   37  O6  UNL     1      -7.768   1.567  -1.022  1.00  0.00           O  
HETATM   38  O7  UNL     1      -6.081   0.468   0.591  1.00  0.00           O  
HETATM   39  O8  UNL     1      -7.119  -0.901  -1.626  1.00  0.00           O  
HETATM   40  P2  UNL     1      -7.936  -1.723  -0.404  1.00  0.00           P  
HETATM   41  O9  UNL     1      -7.101  -1.594   0.878  1.00  0.00           O  
HETATM   42  O10 UNL     1      -8.059  -3.384  -0.766  1.00  0.00           O  
HETATM   43  O11 UNL     1      -9.446  -1.031  -0.209  1.00  0.00           O  
HETATM   44  C28 UNL     1     -10.470  -1.973  -0.155  1.00  0.00           C  
HETATM   45  C29 UNL     1     -11.799  -1.236   0.032  1.00  0.00           C  
HETATM   46  O12 UNL     1     -11.915  -0.402  -1.075  1.00  0.00           O  
HETATM   47  C30 UNL     1     -11.894   0.911  -0.675  1.00  0.00           C  
HETATM   48  N3  UNL     1     -13.244   1.490  -0.662  1.00  0.00           N  
HETATM   49  C31 UNL     1     -13.638   2.700  -0.271  1.00  0.00           C  
HETATM   50  N4  UNL     1     -14.983   2.814  -0.426  1.00  0.00           N  
HETATM   51  C32 UNL     1     -15.452   1.652  -0.926  1.00  0.00           C  
HETATM   52  C33 UNL     1     -16.716   1.234  -1.271  1.00  0.00           C  
HETATM   53  N5  UNL     1     -17.869   2.037  -1.143  1.00  0.00           N  
HETATM   54  N6  UNL     1     -16.844  -0.012  -1.756  1.00  0.00           N  
HETATM   55  C34 UNL     1     -15.786  -0.838  -1.907  1.00  0.00           C  
HETATM   56  N7  UNL     1     -14.562  -0.410  -1.564  1.00  0.00           N  
HETATM   57  C35 UNL     1     -14.342   0.829  -1.068  1.00  0.00           C  
HETATM   58  C36 UNL     1     -11.273   0.976   0.704  1.00  0.00           C  
HETATM   59  O13 UNL     1     -11.694   2.029   1.469  1.00  0.00           O  
HETATM   60  C37 UNL     1     -11.715  -0.386   1.255  1.00  0.00           C  
HETATM   61  O14 UNL     1     -12.876  -0.188   1.938  1.00  0.00           O  
HETATM   62  P3  UNL     1     -12.796  -0.474   3.586  1.00  0.00           P  
HETATM   63  O15 UNL     1     -12.322   0.821   4.213  1.00  0.00           O  
HETATM   64  O16 UNL     1     -11.641  -1.643   3.976  1.00  0.00           O  
HETATM   65  O17 UNL     1     -14.305  -0.811   4.269  1.00  0.00           O  
HETATM   66  H1  UNL     1      16.380   2.619  -0.527  1.00  0.00           H  
HETATM   67  H2  UNL     1      15.802   3.188   1.078  1.00  0.00           H  
HETATM   68  H3  UNL     1      16.281   1.499   0.856  1.00  0.00           H  
HETATM   69  H4  UNL     1      13.798   1.742   0.908  1.00  0.00           H  
HETATM   70  H5  UNL     1      12.810   3.644   0.210  1.00  0.00           H  
HETATM   71  H6  UNL     1      13.371   3.400  -1.449  1.00  0.00           H  
HETATM   72  H7  UNL     1      14.396   4.261  -0.269  1.00  0.00           H  
HETATM   73  H8  UNL     1      13.246   1.263  -1.646  1.00  0.00           H  
HETATM   74  H9  UNL     1      14.911   1.682  -1.941  1.00  0.00           H  
HETATM   75  H10 UNL     1      15.954   0.025  -0.906  1.00  0.00           H  
HETATM   76  H11 UNL     1      14.760  -0.686  -2.005  1.00  0.00           H  
HETATM   77  H12 UNL     1      15.179  -1.985  -0.001  1.00  0.00           H  
HETATM   78  H13 UNL     1      14.732  -0.682   1.098  1.00  0.00           H  
HETATM   79  H14 UNL     1      12.833  -2.257  -0.684  1.00  0.00           H  
HETATM   80  H15 UNL     1      13.712  -3.496   1.065  1.00  0.00           H  
HETATM   81  H16 UNL     1      13.824  -2.165   2.235  1.00  0.00           H  
HETATM   82  H17 UNL     1      12.208  -2.821   1.884  1.00  0.00           H  
HETATM   83  H18 UNL     1      12.259   0.015   1.345  1.00  0.00           H  
HETATM   84  H19 UNL     1      11.962   0.013  -0.445  1.00  0.00           H  
HETATM   85  H20 UNL     1       9.997  -0.288   0.744  1.00  0.00           H  
HETATM   86  H21 UNL     1      10.551  -1.713   1.625  1.00  0.00           H  
HETATM   87  H22 UNL     1      10.866  -2.746  -0.869  1.00  0.00           H  
HETATM   88  H23 UNL     1      10.049  -1.256  -1.374  1.00  0.00           H  
HETATM   89  H24 UNL     1       8.854  -3.120   0.740  1.00  0.00           H  
HETATM   90  H25 UNL     1       7.673  -2.695  -2.027  1.00  0.00           H  
HETATM   91  H26 UNL     1       8.925  -3.993  -1.702  1.00  0.00           H  
HETATM   92  H27 UNL     1       7.389  -3.952  -0.796  1.00  0.00           H  
HETATM   93  H28 UNL     1       7.661  -0.715  -0.678  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.935   0.014   0.998  1.00  0.00           H  
HETATM   95  H30 UNL     1       4.636   2.029   2.660  1.00  0.00           H  
HETATM   96  H31 UNL     1       6.057   1.731   1.576  1.00  0.00           H  
HETATM   97  H32 UNL     1       3.967   1.300   0.412  1.00  0.00           H  
HETATM   98  H33 UNL     1       4.722  -0.344   0.669  1.00  0.00           H  
HETATM   99  H34 UNL     1       2.973   0.221   2.883  1.00  0.00           H  
HETATM  100  H35 UNL     1       0.405  -0.536   2.469  1.00  0.00           H  
HETATM  101  H36 UNL     1       1.065  -2.193   2.314  1.00  0.00           H  
HETATM  102  H37 UNL     1       0.388  -2.151  -0.152  1.00  0.00           H  
HETATM  103  H38 UNL     1      -0.954  -2.073   1.019  1.00  0.00           H  
HETATM  104  H39 UNL     1      -0.097   0.625   0.534  1.00  0.00           H  
HETATM  105  H40 UNL     1      -0.932   1.522  -2.374  1.00  0.00           H  
HETATM  106  H41 UNL     1      -1.627   2.022   0.368  1.00  0.00           H  
HETATM  107  H42 UNL     1      -2.981   3.467  -1.468  1.00  0.00           H  
HETATM  108  H43 UNL     1      -2.692   3.289  -3.290  1.00  0.00           H  
HETATM  109  H44 UNL     1      -4.339   3.071  -2.546  1.00  0.00           H  
HETATM  110  H45 UNL     1      -2.219   0.723  -3.992  1.00  0.00           H  
HETATM  111  H46 UNL     1      -4.014   1.062  -3.936  1.00  0.00           H  
HETATM  112  H47 UNL     1      -3.414  -0.391  -3.099  1.00  0.00           H  
HETATM  113  H48 UNL     1      -4.025  -0.118  -0.993  1.00  0.00           H  
HETATM  114  H49 UNL     1      -4.143   1.485  -0.246  1.00  0.00           H  
HETATM  115  H50 UNL     1      -6.356   1.285   1.061  1.00  0.00           H  
HETATM  116  H51 UNL     1      -8.166  -3.903   0.073  1.00  0.00           H  
HETATM  117  H52 UNL     1     -10.507  -2.428  -1.152  1.00  0.00           H  
HETATM  118  H53 UNL     1     -10.234  -2.666   0.653  1.00  0.00           H  
HETATM  119  H54 UNL     1     -12.648  -1.941   0.004  1.00  0.00           H  
HETATM  120  H55 UNL     1     -11.293   1.552  -1.360  1.00  0.00           H  
HETATM  121  H56 UNL     1     -12.944   3.440   0.106  1.00  0.00           H  
HETATM  122  H57 UNL     1     -18.433   2.242  -1.993  1.00  0.00           H  
HETATM  123  H58 UNL     1     -18.183   2.438  -0.221  1.00  0.00           H  
HETATM  124  H59 UNL     1     -15.877  -1.855  -2.302  1.00  0.00           H  
HETATM  125  H60 UNL     1     -10.169   1.032   0.607  1.00  0.00           H  
HETATM  126  H61 UNL     1     -10.995   2.722   1.598  1.00  0.00           H  
HETATM  127  H62 UNL     1     -10.903  -0.719   1.914  1.00  0.00           H  
HETATM  128  H63 UNL     1     -11.735  -2.386   3.334  1.00  0.00           H  
HETATM  129  H64 UNL     1     -14.961  -0.883   3.529  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   69
CONECT    3   70   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8    9   79
CONECT    8   80   81   82
CONECT    9   10   83   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   14   89
CONECT   13   90   91   92
CONECT   14   15   15   93
CONECT   15   16   94
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   95   96
CONECT   20   21   97   98
CONECT   21   22   99
CONECT   22   23   23   24
CONECT   24   25  100  101
CONECT   25   26  102  103
CONECT   26   27  104
CONECT   27   28   28   29
CONECT   29   30   31  105
CONECT   30  106
CONECT   31   32   33   34
CONECT   32  107  108  109
CONECT   33  110  111  112
CONECT   34   35  113  114
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  115
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  116
CONECT   43   44
CONECT   44   45  117  118
CONECT   45   46   60  119
CONECT   46   47
CONECT   47   48   58  120
CONECT   48   49   57
CONECT   49   50   50  121
CONECT   50   51
CONECT   51   52   52   57
CONECT   52   53   54
CONECT   53  122  123
CONECT   54   55   55
CONECT   55   56  124
CONECT   56   57   57
CONECT   58   59   60  125
CONECT   59  126
CONECT   60   61  127
CONECT   61   62
CONECT   62   63   63   64   65
CONECT   64  128
CONECT   65  129
END

HMDB0012480
     RDKit          3D
(4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA
129131  0  0  0  0  0  0  0  0999 V2000
   15.7862    2.3427    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3299    2.0803    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7079    3.3932   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2056    1.1489   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8191   -0.1731   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4509   -1.0880    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893   -1.6478    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1730   -2.5913    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -0.6018    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671   -1.1863    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1815   -1.9800   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-CoA	HMDB
(2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-coenzyme A	HMDB
(4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-CoA	HMDB
(4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-coenzyme A	HMDB
(4R,8R,12)-Trimethyl-(2E)-tridecenoyl-CoA	HMDB
(4R,8R,12)-Trimethyl-(2E)-tridecenoyl-coenzyme A	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	HMDB

Chemical Formula

C₃₇H₆₄N₇O₁₇P₃S

Average Molecular Weight

1003.93

Monoisotopic Molecular Weight

1003.329225797

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)C=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/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)

InChI Key

XDRCVDXWYZRMDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Tetrahydroisoquinoline
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Secondary aliphatic amine
Secondary amine
Azacycle
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

norlaudanosoline (CHEBI:28651 )
Isoquinoline alkaloids (C02916 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012480)
Membrane (HMDB: HMDB0012480)

Process

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7 g/L	ALOGPS
logP	1.92	ALOGPS
logP	0.36	ChemAxon
logS	-2.8	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	30	ChemAxon
Refractivity	237.58 m³·mol⁻¹	ChemAxon
Polarizability	100.05 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]+	254.651	30932474
DeepCCS	[M-H]-	252.826	30932474
DeepCCS	[M-2H]-	286.719	30932474
DeepCCS	[M+Na]+	261.522	30932474
AllCCS	[M+H]+	296.6	32859911
AllCCS	[M+H-H2O]+	297.1	32859911
AllCCS	[M+NH4]+	296.1	32859911
AllCCS	[M+Na]+	296.0	32859911
AllCCS	[M-H]-	286.6	32859911
AllCCS	[M+Na-2H]-	292.8	32859911
AllCCS	[M+HCOO]-	299.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Positive-QTOF	splash10-000i-2902100102-e4a226227dc22f75353d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Positive-QTOF	splash10-000i-0913300000-e802c44ee1ddd15f1490	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-ea3ce04176aeda559131	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Negative-QTOF	splash10-001r-9872342603-867ca6273a57b1175f49	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Negative-QTOF	splash10-001i-4931201001-0bcc88c47fb6c8ba99fe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-d4910960caa05277f5d8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Positive-QTOF	splash10-0udi-9100000014-d0b8927092cd7b550040	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Positive-QTOF	splash10-000l-5400000169-d74e4083bd4d07c55148	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Positive-QTOF	splash10-0002-0001900000-9b65f2f53448a5b3cc89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 10V, Negative-QTOF	splash10-0udi-9000000000-c8cb1438b15f6d28d1f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 20V, Negative-QTOF	splash10-0py0-9300202862-96fe7d974aef7d7ad3e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA 40V, Negative-QTOF	splash10-057i-7204601309-af66ef62ccb5559665b9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB029089

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-10140

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76043729

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE5938

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA (HMDB0012480)

MOL for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

3D MOL for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

3D SDF for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

3D-SDF for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

PDB for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

3D PDB for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

SMILES for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

INCHI for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

Structure for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

3D Structure for HMDB0012480 ((4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra