Hmdb loader

Showing metabocard for Isododecanoyl-CoA (HMDB0112242)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 16:48:46 UTC
Update Date2022-03-07 03:18:06 UTC
HMDB IDHMDB0112242
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsododecanoyl-CoA
DescriptionIsododecanoyl-CoA, also known as CoA(i-12:0), belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Based on a literature review very few articles have been published on Isododecanoyl-CoA.
Structure
Data?1563873233
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112242 (Isododecanoyl-CoA)

      
  Mrv1652309151720242D          

 61 63  0  0  1  0            999 V2000
   13.4074   -3.4594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7400   -2.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1525   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0725   -3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3275   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6374   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -7.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -7.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -6.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -5.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -5.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -4.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -4.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -3.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -3.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175   -5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675   -5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -5.7364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -6.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -3.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5196   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -4.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3481   -2.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -4.5814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -3.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191   -7.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6914   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4058   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1204   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8348   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9782   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -8.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2636   -6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 59  1  0  0  0  0
 59 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  2  0  0  0  0
 57 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112242 (Isododecanoyl-CoA)

HMDB0112242
     RDKit          3D
Isododecanoyl-CoA
119121  0  0  0  0  0  0  0  0999 V2000
   14.5955   -1.3151    3.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4686   -0.7097    2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6295    0.7993    2.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9838   -0.9450    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6138   -0.3810    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1572   -0.5977   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7894   -0.0390   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658   -0.7339    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102   -0.1229   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.8106    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -0.1252    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601   -0.2322   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261    0.7216   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -1.6224   -2.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -1.3383   -3.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148   -0.4945   -4.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    0.7980   -3.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.0268   -2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.0403   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    2.3882   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    2.2329   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.6034   -0.9451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.2680   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.5370    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.6186   -0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5951    0.4147   -1.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    1.3501    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    1.2915    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    2.7545   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    0.6300   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.2454    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    0.4073   -0.3862 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1269   -0.5981   -1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397   -0.4878    0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720    1.4308   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8063    2.0981   -0.0668 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2729    2.1666    1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0845    3.6912   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2532    1.2676   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2103    1.8825   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5220    1.0716   -0.8411 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2806   -0.2037   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0708   -1.0879   -0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3889   -2.3733   -0.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3497   -2.7230   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0104   -3.9993   -1.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8164   -4.4569   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9178   -5.6355    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0204   -6.7051    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8725   -5.7553    1.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7232   -4.7068    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6388   -3.5587    1.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7032   -3.3965    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1631   -0.5026    0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2705   -0.8972    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0572    0.9587    0.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1561    1.6945    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0384    2.7874    2.0798 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.8416    2.3608    2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3547    2.8318    3.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7011    4.3699    1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9724   -0.9623    4.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6837   -2.4274    3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334   -1.0735    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5121   -1.1351    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2794    0.9181    3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2208    1.1443    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6530    1.2914    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7432   -0.5356    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9552   -2.0579    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9033   -0.8185    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6640    0.7199    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8719   -0.0695   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1837   -1.6852   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8548    1.0555   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891   -0.0604   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624   -0.6003    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638   -1.8189   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047   -0.1260   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4056    0.9359    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952   -0.5439    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -1.8872    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6111    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496    0.9296    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.3564   -4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.9036   -4.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -0.3957   -5.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.1009   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    1.6790   -4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.8543   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    3.0334   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    3.2572   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.6325    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.3691   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.4265   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.4619   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.4332    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    2.1946    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    1.0277    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.8033   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    3.1581   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    3.4063    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    0.6733   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -0.4599   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   -0.1451    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4192    4.3235   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4117    2.8766   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8594    2.0764   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1882    1.5800   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0480   -1.1613   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8771   -2.0899   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3457   -7.6387    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9833   -6.6099    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4807   -4.8471    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2830   -0.9207    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0606   -1.1018    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2376    1.3128    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0349    2.1480    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2914    5.0143    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 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
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 18 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
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 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
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 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
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 44 45  1  0
 45 46  2  0
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 48 50  1  0
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 51 52  1  0
 52 53  2  0
 43 54  1  0
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 56 57  1  0
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 56 41  1  0
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  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
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  3 68  1  0
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 11 83  1  0
 11 84  1  0
 15 85  1  0
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 22 94  1  0
 25 95  1  1
 26 96  1  0
 28 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 29102  1  0
 30103  1  0
 30104  1  0
 34105  1  0
 38106  1  0
 40107  1  0
 40108  1  0
 41109  1  6
 43110  1  6
 45111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 54115  1  1
 55116  1  0
 56117  1  1
 60118  1  0
 61119  1  0
M  END
Download

3D SDF for HMDB0112242 (Isododecanoyl-CoA)

      
  Mrv1652309151720242D          

 61 63  0  0  1  0            999 V2000
   13.4074   -3.4594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7400   -2.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1525   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0725   -3.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3275   -4.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6374   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -7.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -7.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -6.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -5.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -5.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -4.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -2.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -4.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -3.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -3.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175   -5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675   -5.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -5.7364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -6.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -3.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5196   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -4.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3481   -2.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341   -4.5814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -3.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191   -7.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6914   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4058   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1204   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8348   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2637   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9782   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -8.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2636   -6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 59  1  0  0  0  0
 59 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  2  0  0  0  0
 57 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112242

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N7O17P3S/c1-21(2)11-9-7-5-6-8-10-12-24(42)61-16-15-35-23(41)13-14-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
MBJBKIWXWSTSSK-GMHMEAMDSA-N

> <FORMULA>
C33H58N7O17P3S

> <MOLECULAR_WEIGHT>
949.84

> <EXACT_MASS>
949.282275604

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
93.27729932045406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(10-methylundecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
-1.3375148498146288

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
218.19150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(10-methylundecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112242 (Isododecanoyl-CoA)

HMDB0112242
     RDKit          3D
Isododecanoyl-CoA
119121  0  0  0  0  0  0  0  0999 V2000
   14.5955   -1.3151    3.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4686   -0.7097    2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6295    0.7993    2.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9838   -0.9450    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6138   -0.3810    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1572   -0.5977   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7894   -0.0390   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658   -0.7339    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4102   -0.1229   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.8106    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -0.1252    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601   -0.2322   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261    0.7216   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -1.6224   -2.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -1.3383   -3.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148   -0.4945   -4.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    0.7980   -3.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.0268   -2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.0403   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    2.3882   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    2.2329   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.6034   -0.9451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.2680   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.5370    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.6186   -0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5951    0.4147   -1.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    1.3501    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    1.2915    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    2.7545   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    0.6300   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    1.2454    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    0.4073   -0.3862 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1269   -0.5981   -1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2705   -0.8972    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1561    1.6945    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7011    4.3699    1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9724   -0.9623    4.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6837   -2.4274    3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2208    1.1443    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6530    1.2914    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7432   -0.5356    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9552   -2.0579    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1837   -1.6852   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8548    1.0555   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9624   -0.6003    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638   -1.8189   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047   -0.1260   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4056    0.9359    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952   -0.5439    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -1.8872    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -0.6111    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496    0.9296    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7915   -2.3564   -4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.9036   -4.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -0.3957   -5.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.1009   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    1.6790   -4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.8543   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    3.0334   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    3.2572   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    1.6325    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.3691   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.4265   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.4619   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.4332    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    2.1946    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    1.0277    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.8033   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    3.1581   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    3.4063    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    0.6733   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -0.4599   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652   -0.1451    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4192    4.3235   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4117    2.8766   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8594    2.0764   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1882    1.5800   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0480   -1.1613   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8771   -2.0899   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3457   -7.6387    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9833   -6.6099    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4807   -4.8471    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2830   -0.9207    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0606   -1.1018    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2376    1.3128    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0349    2.1480    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2914    5.0143    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0112242 (Isododecanoyl-CoA)

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0      25.027  -6.458   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.781  -5.552   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.551  -7.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.535  -6.458   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.011  -7.922   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.456  -9.168   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.435 -14.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.822 -14.771   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.102 -14.771   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.768 -14.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.434 -14.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.154 -11.691   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.768 -12.461   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.154 -10.151   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       8.487 -10.151   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.821  -9.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.488  -7.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.384  -5.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.154  -7.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.924  -5.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.821  -7.841   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.487  -7.071   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.822  -7.071   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.902  -7.071   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.982  -7.071   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.362  -5.531   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.362  -8.611   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.442  -5.531   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.442  -8.611   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      15.362  -7.071   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      18.442  -7.071   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      21.071  -5.982   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.106  -9.168   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      20.566 -10.708   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      23.646 -10.708   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      22.106 -10.708   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      22.106 -12.248   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      26.492  -5.982   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.636  -7.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.118  -4.575   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.970  -6.242   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      27.636  -8.552   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      28.650  -4.736   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      30.304  -7.012   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.970  -9.322   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      30.304  -8.552   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      31.637  -6.242   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      15.156 -14.001   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      17.823 -14.001   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.156 -14.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.490 -14.001   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.824 -14.771   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.157 -14.001   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.491 -14.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.825 -14.001   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.159 -14.771   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.492 -14.001   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.826 -14.771   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.489 -14.771   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.489 -16.311   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      28.492 -12.461   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   59                                                       
CONECT   49   59   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57                                                            
CONECT   59   48   49   60                                                  
CONECT   60   59                                                            
CONECT   61   57                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END
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3D PDB for HMDB0112242 (Isododecanoyl-CoA)

COMPND    HMDB0112242
HETATM    1  C1  UNL     1      14.595  -1.315   3.611  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.469  -0.710   2.561  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.630   0.799   2.782  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.984  -0.945   1.154  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.614  -0.381   0.903  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.157  -0.598  -0.517  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.789  -0.039  -0.765  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.766  -0.734   0.106  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.410  -0.123  -0.207  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.318  -0.811   0.608  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.004  -0.125   0.213  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.760  -0.232  -1.231  1.00  0.00           C  
HETATM   13  O1  UNL     1       7.126   0.722  -1.923  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.990  -1.622  -2.052  1.00  0.00           S  
HETATM   15  C13 UNL     1       5.808  -1.338  -3.790  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.715  -0.494  -4.294  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.493   0.798  -3.781  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.992   1.027  -2.446  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.717   0.040  -1.708  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.777   2.388  -1.896  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.976   2.233  -0.591  1.00  0.00           C  
HETATM   22  N2  UNL     1       1.732   1.603  -0.945  1.00  0.00           N  
HETATM   23  C18 UNL     1       0.693   1.268  -0.016  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.864   1.537   1.184  1.00  0.00           O  
HETATM   25  C19 UNL     1      -0.551   0.619  -0.471  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.595   0.415  -1.839  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.766   1.350   0.067  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.699   1.292   1.576  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.851   2.755  -0.452  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.042   0.630  -0.356  1.00  0.00           C  
HETATM   31  O5  UNL     1      -4.190   1.245   0.101  1.00  0.00           O  
HETATM   32  P1  UNL     1      -5.580   0.407  -0.386  1.00  0.00           P  
HETATM   33  O6  UNL     1      -5.127  -0.598  -1.450  1.00  0.00           O  
HETATM   34  O7  UNL     1      -6.240  -0.488   0.878  1.00  0.00           O  
HETATM   35  O8  UNL     1      -6.672   1.431  -1.129  1.00  0.00           O  
HETATM   36  P2  UNL     1      -7.806   2.098  -0.067  1.00  0.00           P  
HETATM   37  O9  UNL     1      -7.273   2.167   1.343  1.00  0.00           O  
HETATM   38  O10 UNL     1      -8.085   3.691  -0.566  1.00  0.00           O  
HETATM   39  O11 UNL     1      -9.253   1.268  -0.077  1.00  0.00           O  
HETATM   40  C24 UNL     1     -10.210   1.882  -0.864  1.00  0.00           C  
HETATM   41  C25 UNL     1     -11.522   1.072  -0.841  1.00  0.00           C  
HETATM   42  O12 UNL     1     -11.281  -0.204  -1.320  1.00  0.00           O  
HETATM   43  C26 UNL     1     -12.071  -1.088  -0.619  1.00  0.00           C  
HETATM   44  N3  UNL     1     -11.389  -2.373  -0.589  1.00  0.00           N  
HETATM   45  C27 UNL     1     -10.350  -2.723  -1.354  1.00  0.00           C  
HETATM   46  N4  UNL     1     -10.010  -3.999  -1.007  1.00  0.00           N  
HETATM   47  C28 UNL     1     -10.816  -4.457  -0.040  1.00  0.00           C  
HETATM   48  C29 UNL     1     -10.918  -5.635   0.658  1.00  0.00           C  
HETATM   49  N5  UNL     1     -10.020  -6.705   0.412  1.00  0.00           N  
HETATM   50  N6  UNL     1     -11.872  -5.755   1.586  1.00  0.00           N  
HETATM   51  C30 UNL     1     -12.723  -4.707   1.821  1.00  0.00           C  
HETATM   52  N7  UNL     1     -12.639  -3.559   1.154  1.00  0.00           N  
HETATM   53  C31 UNL     1     -11.703  -3.397   0.221  1.00  0.00           C  
HETATM   54  C32 UNL     1     -12.163  -0.503   0.747  1.00  0.00           C  
HETATM   55  O13 UNL     1     -13.270  -0.897   1.483  1.00  0.00           O  
HETATM   56  C33 UNL     1     -12.057   0.959   0.534  1.00  0.00           C  
HETATM   57  O14 UNL     1     -13.156   1.694   0.856  1.00  0.00           O  
HETATM   58  P3  UNL     1     -13.038   2.787   2.080  1.00  0.00           P  
HETATM   59  O15 UNL     1     -11.842   2.361   2.947  1.00  0.00           O  
HETATM   60  O16 UNL     1     -14.355   2.832   3.130  1.00  0.00           O  
HETATM   61  O17 UNL     1     -12.701   4.370   1.607  1.00  0.00           O  
HETATM   62  H1  UNL     1      14.972  -0.962   4.607  1.00  0.00           H  
HETATM   63  H2  UNL     1      14.684  -2.427   3.617  1.00  0.00           H  
HETATM   64  H3  UNL     1      13.533  -1.073   3.517  1.00  0.00           H  
HETATM   65  H4  UNL     1      16.512  -1.135   2.612  1.00  0.00           H  
HETATM   66  H5  UNL     1      16.279   0.918   3.671  1.00  0.00           H  
HETATM   67  H6  UNL     1      16.221   1.144   1.895  1.00  0.00           H  
HETATM   68  H7  UNL     1      14.653   1.291   2.884  1.00  0.00           H  
HETATM   69  H8  UNL     1      15.743  -0.536   0.456  1.00  0.00           H  
HETATM   70  H9  UNL     1      14.955  -2.058   1.013  1.00  0.00           H  
HETATM   71  H10 UNL     1      12.903  -0.818   1.628  1.00  0.00           H  
HETATM   72  H11 UNL     1      13.664   0.720   1.131  1.00  0.00           H  
HETATM   73  H12 UNL     1      13.872  -0.069  -1.194  1.00  0.00           H  
HETATM   74  H13 UNL     1      13.184  -1.685  -0.789  1.00  0.00           H  
HETATM   75  H14 UNL     1      11.855   1.055  -0.502  1.00  0.00           H  
HETATM   76  H15 UNL     1      11.489  -0.060  -1.819  1.00  0.00           H  
HETATM   77  H16 UNL     1      10.962  -0.600   1.188  1.00  0.00           H  
HETATM   78  H17 UNL     1      10.764  -1.819  -0.128  1.00  0.00           H  
HETATM   79  H18 UNL     1       9.205  -0.126  -1.288  1.00  0.00           H  
HETATM   80  H19 UNL     1       9.406   0.936   0.133  1.00  0.00           H  
HETATM   81  H20 UNL     1       8.495  -0.544   1.674  1.00  0.00           H  
HETATM   82  H21 UNL     1       8.307  -1.887   0.432  1.00  0.00           H  
HETATM   83  H22 UNL     1       6.223  -0.611   0.816  1.00  0.00           H  
HETATM   84  H23 UNL     1       7.050   0.930   0.538  1.00  0.00           H  
HETATM   85  H24 UNL     1       5.791  -2.356  -4.300  1.00  0.00           H  
HETATM   86  H25 UNL     1       6.786  -0.904  -4.214  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.752  -0.396  -5.426  1.00  0.00           H  
HETATM   88  H27 UNL     1       3.746  -1.101  -4.170  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.682   1.679  -4.343  1.00  0.00           H  
HETATM   90  H29 UNL     1       4.742   2.854  -1.607  1.00  0.00           H  
HETATM   91  H30 UNL     1       3.213   3.033  -2.574  1.00  0.00           H  
HETATM   92  H31 UNL     1       2.845   3.257  -0.164  1.00  0.00           H  
HETATM   93  H32 UNL     1       3.589   1.632   0.101  1.00  0.00           H  
HETATM   94  H33 UNL     1       1.573   1.369  -1.975  1.00  0.00           H  
HETATM   95  H34 UNL     1      -0.510  -0.427  -0.025  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.212  -0.462  -2.100  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.046   0.433   1.919  1.00  0.00           H  
HETATM   98  H37 UNL     1      -1.284   2.195   2.025  1.00  0.00           H  
HETATM   99  H38 UNL     1      -2.713   1.028   2.002  1.00  0.00           H  
HETATM  100  H39 UNL     1      -2.384   2.803  -1.441  1.00  0.00           H  
HETATM  101  H40 UNL     1      -0.849   3.158  -0.646  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.455   3.406   0.228  1.00  0.00           H  
HETATM  103  H42 UNL     1      -3.059   0.673  -1.475  1.00  0.00           H  
HETATM  104  H43 UNL     1      -2.994  -0.460  -0.112  1.00  0.00           H  
HETATM  105  H44 UNL     1      -7.165  -0.145   1.097  1.00  0.00           H  
HETATM  106  H45 UNL     1      -7.419   4.323  -0.224  1.00  0.00           H  
HETATM  107  H46 UNL     1     -10.412   2.877  -0.389  1.00  0.00           H  
HETATM  108  H47 UNL     1      -9.859   2.076  -1.882  1.00  0.00           H  
HETATM  109  H48 UNL     1     -12.188   1.580  -1.561  1.00  0.00           H  
HETATM  110  H49 UNL     1     -13.048  -1.161  -1.140  1.00  0.00           H  
HETATM  111  H50 UNL     1      -9.877  -2.090  -2.109  1.00  0.00           H  
HETATM  112  H51 UNL     1     -10.346  -7.639   0.085  1.00  0.00           H  
HETATM  113  H52 UNL     1      -8.983  -6.610   0.548  1.00  0.00           H  
HETATM  114  H53 UNL     1     -13.481  -4.847   2.577  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.283  -0.921   1.326  1.00  0.00           H  
HETATM  116  H55 UNL     1     -13.061  -1.102   2.429  1.00  0.00           H  
HETATM  117  H56 UNL     1     -11.238   1.313   1.235  1.00  0.00           H  
HETATM  118  H57 UNL     1     -15.035   2.148   2.921  1.00  0.00           H  
HETATM  119  H58 UNL     1     -13.291   5.014   2.057  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4   65
CONECT    3   66   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   81   82
CONECT   11   12   83   84
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89
CONECT   18   19   19   20
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   94
CONECT   23   24   24   25
CONECT   25   26   27   95
CONECT   26   96
CONECT   27   28   29   30
CONECT   28   97   98   99
CONECT   29  100  101  102
CONECT   30   31  103  104
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  105
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  106
CONECT   39   40
CONECT   40   41  107  108
CONECT   41   42   56  109
CONECT   42   43
CONECT   43   44   54  110
CONECT   44   45   53
CONECT   45   46   46  111
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  112  113
CONECT   50   51   51
CONECT   51   52  114
CONECT   52   53   53
CONECT   54   55   56  115
CONECT   55  116
CONECT   56   57  117
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  118
CONECT   61  119
END
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SMILES for HMDB0112242 (Isododecanoyl-CoA)

CC(C)CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0112242 (Isododecanoyl-CoA)

InChI=1S/C33H58N7O17P3S/c1-21(2)11-9-7-5-6-8-10-12-24(42)61-16-15-35-23(41)13-14-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isododecanoyl-coenzyme AHMDB
10-Methylundecanoyl-CoAHMDB
10-Methylundecanoyl-coenzyme AHMDB
CoA(I-12:0)HMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(10-methylundecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateHMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(10-methylundecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateHMDB
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(10-methylundecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidHMDB
CoA(i-12:0) SMPDB, HMDB
isododecanoyl-CoASMPDB
Chemical FormulaC33H58N7O17P3S
Average Molecular Weight949.84
Monoisotopic Molecular Weight949.282275604
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(10-methylundecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(10-methylundecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C33H58N7O17P3S/c1-21(2)11-9-7-5-6-8-10-12-24(42)61-16-15-35-23(41)13-14-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
InChI KeyMBJBKIWXWSTSSK-GMHMEAMDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.17ALOGPS
logP-1.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity218.19 m³·mol⁻¹ChemAxon
Polarizability93.28 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+219.35730932474
DeepCCS[M-H]-217.70330932474
DeepCCS[M-2H]-252.27530932474
DeepCCS[M+Na]+225.8430932474
AllCCS[M+H]+280.332859911
AllCCS[M+H-H2O]+280.932859911
AllCCS[M+NH4]+279.732859911
AllCCS[M+Na]+279.532859911
AllCCS[M-H]-279.932859911
AllCCS[M+Na-2H]-285.532859911
AllCCS[M+HCOO]-291.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.37 minutes32390414
Predicted by Siyang on May 30, 202212.3704 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2327.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid123.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid160.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid154.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid148.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid465.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid610.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)790.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid864.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid585.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid846.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid329.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate268.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA113.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water156.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 10V, Positive-QTOFsplash10-000i-1911101102-210f01b826e8c9d749c92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0921300000-c649ed06e96247b675ad2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900100000-086925db508f768dc9382019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 10V, Negative-QTOFsplash10-001i-2922021304-d405e21c6640ac0a27212019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 20V, Negative-QTOFsplash10-001i-3901100000-d15fcd55c544af64df672019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-c40ce9a964e2c34f66422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 10V, Positive-QTOFsplash10-0udi-0000000019-734cfe772b3738506dc62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 20V, Positive-QTOFsplash10-000i-0811100369-1cebf329149b8cf521322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 40V, Positive-QTOFsplash10-0006-0102900000-761e78c32a13d7837b172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 10V, Negative-QTOFsplash10-0002-0000000009-c75a8c2363c43150b22a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 20V, Negative-QTOFsplash10-0032-4210302419-24015d01df9cb3b3fd302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isododecanoyl-CoA 40V, Negative-QTOFsplash10-05q1-7304902835-a6ee748a2748883d19ce2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74875708
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131819684
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available