Hmdb loader

Showing metabocard for Isooctadecanoyl-CoA (HMDB0112248)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 16:50:23 UTC
Update Date2022-03-07 03:18:06 UTC
HMDB IDHMDB0112248
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsooctadecanoyl-CoA
DescriptionIsooctadecanoyl-CoA, also known as CoA(i-18:0), belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on Isooctadecanoyl-CoA.
Structure
Data?1563873234
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112248 (Isooctadecanoyl-CoA)

                              
  Mrv1652309151720252D          

 67 69  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
   16.6926   -7.5004    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
   17.4071   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359   -7.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5503   -7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5500   -6.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2649   -7.9120    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
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 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 60  1  0  0  0  0
 60 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
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 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112248 (Isooctadecanoyl-CoA)

HMDB0112248
     RDKit          3D
Isooctadecanoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   17.5383    0.5599    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4115    1.5512    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    2.9060    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5931    1.7262   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    0.4401   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365   -0.1323    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196   -1.4260   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173   -1.2865   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -0.3571   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -0.7398   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    0.2920   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -0.1416    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067    0.8049    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.5581    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -0.6289    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -1.9750    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -3.0963    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -3.2147    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -3.9931    0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -2.3350   -1.1068 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -2.8215   -2.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -2.5172   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -1.1101   -2.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.6728   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -1.4633   -2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.7383   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.0284   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    0.2322   -1.2254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.2947    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    1.0550    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -0.5665    1.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3327    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.3546    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.2876    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    1.1426    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -0.5233    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -1.3031    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -2.3429    2.3143 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7213   -3.6842    2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9806   -1.6083    3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5841   -2.6678    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9204   -1.6596    1.4562 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5654   -0.6454    2.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1921   -2.6221    2.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3588   -0.9065    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3210    0.0557    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7857    0.7906   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3593    0.0140   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5735    0.5559   -2.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6907   -0.0981   -1.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6716   -1.2219   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9146   -1.4785   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7632   -0.5296   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1206   -0.3182   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9293   -1.1957    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6201    0.7675   -1.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8332    1.6068   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5182    1.4225   -2.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9683    0.3269   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4868    2.0273   -1.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7188    2.6891   -2.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7153    1.9266   -0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0803    3.1023   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6949    3.6832    1.1850 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.1569    4.0796    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6740    2.4931    2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9000    5.0881    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3176   -0.3954    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6974    0.3671   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4771    0.9586    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849    1.2832    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2235    3.6168    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387    2.8752    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988    3.2068    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7442    2.4164   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1561    2.2129   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4237    0.5969   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7915   -0.2664   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764   -0.3798    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098    0.6125    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9017   -1.9048    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2853   -2.1012   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2756   -1.0538   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1956   -2.3059   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191    0.7014   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9491   -0.3904   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8109   -0.7779    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608   -1.7139   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8248    0.3109   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6125    1.3005   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -0.1580    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -1.1246    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    1.8765    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562    0.8639   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.4575    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902    0.7109    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -0.5767    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -0.4625    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -2.2618    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -2.0750    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -2.8665    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -4.0132    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -3.9040   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.2501   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -2.8290   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -3.1292   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.4280   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.9879   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.3649   -2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.9005   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    2.1240   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4275   -2.2991    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9420    0.7913    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    1.0407    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    0.7216   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    2.2220    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.1620    3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1636    5.8667    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60133  1  1
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 62135  1  1
 66136  1  0
 67137  1  0
M  END
Download

3D SDF for HMDB0112248 (Isooctadecanoyl-CoA)

                              
  Mrv1652309151720252D          

 67 69  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
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    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
   16.6926   -7.5004    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
   17.4071   -7.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359   -7.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5503   -7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5500   -6.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2649   -7.9120    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
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 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
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 30 24  1  0  0  0  0
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 33 36  1  0  0  0  0
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 39 38  1  0  0  0  0
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 48 60  1  0  0  0  0
 60 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
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 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112248

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCCCC(=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/C39H70N7O17P3S/c1-27(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-30(48)67-22-21-41-29(47)19-20-42-37(51)34(50)39(3,4)24-60-66(57,58)63-65(55,56)59-23-28-33(62-64(52,53)54)32(49)38(61-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,49-50H,5-24H2,1-4H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
ARSPGTDSZGAXMP-LFZQUHGESA-N

> <FORMULA>
C39H70N7O17P3S

> <MOLECULAR_WEIGHT>
1034.0

> <EXACT_MASS>
1033.37617599

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
106.1289318403221

> <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-[(16-methylheptadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.3298971401853739

> <ALOGPS_LOGS>
-2.94

> <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>
245.7975

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+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-[(16-methylheptadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112248 (Isooctadecanoyl-CoA)

HMDB0112248
     RDKit          3D
Isooctadecanoyl-CoA
137139  0  0  0  0  0  0  0  0999 V2000
   17.5383    0.5599    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4115    1.5512    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    2.9060    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5931    1.7262   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    0.4401   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365   -0.1323    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196   -1.4260   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173   -1.2865   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -0.3571   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -0.7398   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    0.2920   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -0.1416    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067    0.8049    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.5581    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -0.6289    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -1.9750    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -3.0963    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -3.2147    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -3.9931    0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -2.3350   -1.1068 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -2.8215   -2.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -2.5172   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -1.1101   -2.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.6728   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -1.4633   -2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.7383   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.0284   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    0.2322   -1.2254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.2947    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    1.0550    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -0.5665    1.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3327    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    0.3546    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.2876    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    1.1426    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -0.5233    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -1.3031    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -2.3429    2.3143 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7213   -3.6842    2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9806   -1.6083    3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5841   -2.6678    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9204   -1.6596    1.4562 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5654   -0.6454    2.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1921   -2.6221    2.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3588   -0.9065    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3210    0.0557    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7857    0.7906   -0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3593    0.0140   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5735    0.5559   -2.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6907   -0.0981   -1.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6716   -1.2219   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9146   -1.4785   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7632   -0.5296   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1206   -0.3182   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9293   -1.1957    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6201    0.7675   -1.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8332    1.6068   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5182    1.4225   -2.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9683    0.3269   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4868    2.0273   -1.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7188    2.6891   -2.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7153    1.9266   -0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0803    3.1023   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6949    3.6832    1.1850 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.1569    4.0796    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6740    2.4931    2.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9000    5.0881    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3176   -0.3954    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6974    0.3671   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4771    0.9586    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7849    1.2832    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2235    3.6168    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387    2.8752    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988    3.2068    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7442    2.4164   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1561    2.2129   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4237    0.5969   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7915   -0.2664   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764   -0.3798    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098    0.6125    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9017   -1.9048    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2853   -2.1012   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2756   -1.0538   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1956   -2.3059   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191    0.7014   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9491   -0.3904   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8109   -0.7779    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608   -1.7139   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8248    0.3109   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6125    1.3005   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -0.1580    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -1.1246    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    1.8765    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562    0.8639   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.4575    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902    0.7109    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -0.5767    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -0.4625    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -2.2618    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -2.0750    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -2.8665    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -4.0132    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -3.9040   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.2501   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -2.8290   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -3.1292   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.4280   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.9879   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.3649   -2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.9005   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    2.1240   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -0.4252   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -1.2203    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -2.2991    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    2.2062    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.5393    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    0.7913    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    1.0407    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    0.7216   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    2.2220    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.1620    3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    0.1267    3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -2.2334    4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3915   -2.4413    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1636    5.8667    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0112248 (Isooctadecanoyl-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      31.160 -14.001   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.489 -14.771   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.489 -16.311   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      32.493 -14.771   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.827 -14.001   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.160 -14.770   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      36.494 -14.000   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.493 -12.460   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.828 -14.769   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   60                                                       
CONECT   49   60   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                                                       
CONECT   58   57   59                                                       
CONECT   59   58   62                                                       
CONECT   60   48   49   61                                                  
CONECT   61   60                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END
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3D PDB for HMDB0112248 (Isooctadecanoyl-CoA)

COMPND    HMDB0112248
HETATM    1  C1  UNL     1      17.538   0.560   0.494  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.412   1.551   0.702  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.041   2.906   0.995  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.593   1.726  -0.553  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.969   0.440  -1.011  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.037  -0.132   0.053  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.420  -1.426  -0.409  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.617  -1.286  -1.655  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.455  -0.357  -1.583  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.424  -0.740  -0.575  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.308   0.292  -0.637  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.243  -0.142   0.402  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.107   0.805   0.396  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.037   0.558   1.362  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.183  -0.629   1.379  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.757  -1.975   1.597  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.702  -3.096   1.637  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.058  -3.215   0.338  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.103  -3.993   0.246  1.00  0.00           O  
HETATM   20  S1  UNL     1       4.540  -2.335  -1.107  1.00  0.00           S  
HETATM   21  C19 UNL     1       3.688  -2.822  -2.609  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.222  -2.517  -2.504  1.00  0.00           C  
HETATM   23  N1  UNL     1       2.013  -1.110  -2.257  1.00  0.00           N  
HETATM   24  C21 UNL     1       0.659  -0.673  -2.181  1.00  0.00           C  
HETATM   25  O2  UNL     1      -0.312  -1.463  -2.331  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.366   0.738  -1.919  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.108   1.028  -2.089  1.00  0.00           C  
HETATM   28  N2  UNL     1      -1.912   0.232  -1.225  1.00  0.00           N  
HETATM   29  C24 UNL     1      -1.789   0.295   0.180  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.960   1.055   0.699  1.00  0.00           O  
HETATM   31  C25 UNL     1      -2.671  -0.566   1.029  1.00  0.00           C  
HETATM   32  O4  UNL     1      -3.472  -1.333   0.192  1.00  0.00           O  
HETATM   33  C26 UNL     1      -3.616   0.355   1.795  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.858   1.288   2.679  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.461   1.143   0.795  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.558  -0.523   2.588  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.227  -1.303   1.620  1.00  0.00           O  
HETATM   38  P1  UNL     1      -6.337  -2.343   2.314  1.00  0.00           P  
HETATM   39  O6  UNL     1      -5.721  -3.684   2.659  1.00  0.00           O  
HETATM   40  O7  UNL     1      -6.981  -1.608   3.697  1.00  0.00           O  
HETATM   41  O8  UNL     1      -7.584  -2.668   1.201  1.00  0.00           O  
HETATM   42  P2  UNL     1      -8.920  -1.660   1.456  1.00  0.00           P  
HETATM   43  O9  UNL     1      -8.565  -0.645   2.534  1.00  0.00           O  
HETATM   44  O10 UNL     1     -10.192  -2.622   2.044  1.00  0.00           O  
HETATM   45  O11 UNL     1      -9.359  -0.906   0.007  1.00  0.00           O  
HETATM   46  C30 UNL     1     -10.321   0.056   0.303  1.00  0.00           C  
HETATM   47  C31 UNL     1     -10.786   0.791  -0.914  1.00  0.00           C  
HETATM   48  O12 UNL     1     -11.359   0.014  -1.877  1.00  0.00           O  
HETATM   49  C32 UNL     1     -12.574   0.556  -2.263  1.00  0.00           C  
HETATM   50  N3  UNL     1     -13.691  -0.098  -1.590  1.00  0.00           N  
HETATM   51  C33 UNL     1     -13.672  -1.222  -0.857  1.00  0.00           C  
HETATM   52  N4  UNL     1     -14.915  -1.479  -0.420  1.00  0.00           N  
HETATM   53  C34 UNL     1     -15.763  -0.530  -0.860  1.00  0.00           C  
HETATM   54  C35 UNL     1     -17.121  -0.318  -0.707  1.00  0.00           C  
HETATM   55  N5  UNL     1     -17.929  -1.196   0.045  1.00  0.00           N  
HETATM   56  N6  UNL     1     -17.620   0.768  -1.314  1.00  0.00           N  
HETATM   57  C36 UNL     1     -16.833   1.607  -2.035  1.00  0.00           C  
HETATM   58  N7  UNL     1     -15.518   1.423  -2.195  1.00  0.00           N  
HETATM   59  C37 UNL     1     -14.968   0.327  -1.593  1.00  0.00           C  
HETATM   60  C38 UNL     1     -12.487   2.027  -1.910  1.00  0.00           C  
HETATM   61  O13 UNL     1     -11.719   2.689  -2.863  1.00  0.00           O  
HETATM   62  C39 UNL     1     -11.715   1.927  -0.585  1.00  0.00           C  
HETATM   63  O14 UNL     1     -11.080   3.102  -0.279  1.00  0.00           O  
HETATM   64  P3  UNL     1     -11.695   3.683   1.185  1.00  0.00           P  
HETATM   65  O15 UNL     1     -13.157   4.080   0.958  1.00  0.00           O  
HETATM   66  O16 UNL     1     -11.674   2.493   2.367  1.00  0.00           O  
HETATM   67  O17 UNL     1     -10.900   5.088   1.688  1.00  0.00           O  
HETATM   68  H1  UNL     1      17.318  -0.395   1.036  1.00  0.00           H  
HETATM   69  H2  UNL     1      17.697   0.367  -0.584  1.00  0.00           H  
HETATM   70  H3  UNL     1      18.477   0.959   0.932  1.00  0.00           H  
HETATM   71  H4  UNL     1      15.785   1.283   1.552  1.00  0.00           H  
HETATM   72  H5  UNL     1      16.223   3.617   1.139  1.00  0.00           H  
HETATM   73  H6  UNL     1      17.739   2.875   1.862  1.00  0.00           H  
HETATM   74  H7  UNL     1      17.599   3.207   0.079  1.00  0.00           H  
HETATM   75  H8  UNL     1      14.744   2.416  -0.290  1.00  0.00           H  
HETATM   76  H9  UNL     1      16.156   2.213  -1.345  1.00  0.00           H  
HETATM   77  H10 UNL     1      14.424   0.597  -1.965  1.00  0.00           H  
HETATM   78  H11 UNL     1      15.791  -0.266  -1.237  1.00  0.00           H  
HETATM   79  H12 UNL     1      14.676  -0.380   0.926  1.00  0.00           H  
HETATM   80  H13 UNL     1      13.310   0.613   0.399  1.00  0.00           H  
HETATM   81  H14 UNL     1      12.902  -1.905   0.425  1.00  0.00           H  
HETATM   82  H15 UNL     1      14.285  -2.101  -0.664  1.00  0.00           H  
HETATM   83  H16 UNL     1      13.276  -1.054  -2.503  1.00  0.00           H  
HETATM   84  H17 UNL     1      12.196  -2.306  -1.877  1.00  0.00           H  
HETATM   85  H18 UNL     1      11.719   0.701  -1.421  1.00  0.00           H  
HETATM   86  H19 UNL     1      10.949  -0.390  -2.585  1.00  0.00           H  
HETATM   87  H20 UNL     1      10.811  -0.778   0.463  1.00  0.00           H  
HETATM   88  H21 UNL     1       9.961  -1.714  -0.862  1.00  0.00           H  
HETATM   89  H22 UNL     1       8.825   0.311  -1.630  1.00  0.00           H  
HETATM   90  H23 UNL     1       9.613   1.301  -0.365  1.00  0.00           H  
HETATM   91  H24 UNL     1       8.766  -0.158   1.368  1.00  0.00           H  
HETATM   92  H25 UNL     1       7.936  -1.125   0.013  1.00  0.00           H  
HETATM   93  H26 UNL     1       7.472   1.877   0.596  1.00  0.00           H  
HETATM   94  H27 UNL     1       6.656   0.864  -0.643  1.00  0.00           H  
HETATM   95  H28 UNL     1       5.311   1.457   1.302  1.00  0.00           H  
HETATM   96  H29 UNL     1       6.490   0.711   2.411  1.00  0.00           H  
HETATM   97  H30 UNL     1       4.460  -0.577   0.520  1.00  0.00           H  
HETATM   98  H31 UNL     1       4.446  -0.462   2.263  1.00  0.00           H  
HETATM   99  H32 UNL     1       6.322  -2.262   0.652  1.00  0.00           H  
HETATM  100  H33 UNL     1       6.354  -2.075   2.501  1.00  0.00           H  
HETATM  101  H34 UNL     1       3.999  -2.867   2.467  1.00  0.00           H  
HETATM  102  H35 UNL     1       5.247  -4.013   1.937  1.00  0.00           H  
HETATM  103  H36 UNL     1       3.854  -3.904  -2.817  1.00  0.00           H  
HETATM  104  H37 UNL     1       4.073  -2.250  -3.486  1.00  0.00           H  
HETATM  105  H38 UNL     1       1.725  -2.829  -3.467  1.00  0.00           H  
HETATM  106  H39 UNL     1       1.740  -3.129  -1.689  1.00  0.00           H  
HETATM  107  H40 UNL     1       2.787  -0.428  -2.137  1.00  0.00           H  
HETATM  108  H41 UNL     1       0.725   0.988  -0.902  1.00  0.00           H  
HETATM  109  H42 UNL     1       0.903   1.365  -2.682  1.00  0.00           H  
HETATM  110  H43 UNL     1      -1.410   0.900  -3.158  1.00  0.00           H  
HETATM  111  H44 UNL     1      -1.311   2.124  -1.886  1.00  0.00           H  
HETATM  112  H45 UNL     1      -2.621  -0.425  -1.653  1.00  0.00           H  
HETATM  113  H46 UNL     1      -2.109  -1.220   1.706  1.00  0.00           H  
HETATM  114  H47 UNL     1      -3.428  -2.299   0.356  1.00  0.00           H  
HETATM  115  H48 UNL     1      -2.525   2.206   2.157  1.00  0.00           H  
HETATM  116  H49 UNL     1      -3.472   1.539   3.572  1.00  0.00           H  
HETATM  117  H50 UNL     1      -1.942   0.791   3.072  1.00  0.00           H  
HETATM  118  H51 UNL     1      -5.551   1.041   1.034  1.00  0.00           H  
HETATM  119  H52 UNL     1      -4.340   0.722  -0.223  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.217   2.222   0.804  1.00  0.00           H  
HETATM  121  H54 UNL     1      -3.934  -1.162   3.241  1.00  0.00           H  
HETATM  122  H55 UNL     1      -5.270   0.127   3.139  1.00  0.00           H  
HETATM  123  H56 UNL     1      -6.864  -2.233   4.464  1.00  0.00           H  
HETATM  124  H57 UNL     1     -10.391  -2.441   2.997  1.00  0.00           H  
HETATM  125  H58 UNL     1      -9.961   0.808   1.047  1.00  0.00           H  
HETATM  126  H59 UNL     1     -11.155  -0.487   0.819  1.00  0.00           H  
HETATM  127  H60 UNL     1      -9.864   1.261  -1.364  1.00  0.00           H  
HETATM  128  H61 UNL     1     -12.715   0.460  -3.356  1.00  0.00           H  
HETATM  129  H62 UNL     1     -12.773  -1.810  -0.664  1.00  0.00           H  
HETATM  130  H63 UNL     1     -17.554  -2.080   0.419  1.00  0.00           H  
HETATM  131  H64 UNL     1     -18.922  -0.941   0.222  1.00  0.00           H  
HETATM  132  H65 UNL     1     -17.298   2.466  -2.499  1.00  0.00           H  
HETATM  133  H66 UNL     1     -13.452   2.505  -1.745  1.00  0.00           H  
HETATM  134  H67 UNL     1     -10.876   2.988  -2.427  1.00  0.00           H  
HETATM  135  H68 UNL     1     -12.446   1.647   0.202  1.00  0.00           H  
HETATM  136  H69 UNL     1     -12.567   2.089   2.484  1.00  0.00           H  
HETATM  137  H70 UNL     1     -11.164   5.867   1.165  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   71
CONECT    3   72   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   85   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   99  100
CONECT   17   18  101  102
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  103  104
CONECT   22   23  105  106
CONECT   23   24  107
CONECT   24   25   25   26
CONECT   26   27  108  109
CONECT   27   28  110  111
CONECT   28   29  112
CONECT   29   30   30   31
CONECT   31   32   33  113
CONECT   32  114
CONECT   33   34   35   36
CONECT   34  115  116  117
CONECT   35  118  119  120
CONECT   36   37  121  122
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  123
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  124
CONECT   45   46
CONECT   46   47  125  126
CONECT   47   48   62  127
CONECT   48   49
CONECT   49   50   60  128
CONECT   50   51   59
CONECT   51   52   52  129
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  130  131
CONECT   56   57   57
CONECT   57   58  132
CONECT   58   59   59
CONECT   60   61   62  133
CONECT   61  134
CONECT   62   63  135
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  136
CONECT   67  137
END
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SMILES for HMDB0112248 (Isooctadecanoyl-CoA)

CC(C)CCCCCCCCCCCCCCC(=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 HMDB0112248 (Isooctadecanoyl-CoA)

InChI=1S/C39H70N7O17P3S/c1-27(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-30(48)67-22-21-41-29(47)19-20-42-37(51)34(50)39(3,4)24-60-66(57,58)63-65(55,56)59-23-28-33(62-64(52,53)54)32(49)38(61-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,49-50H,5-24H2,1-4H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isooctadecanoyl-coenzyme AHMDB
16-Methylheptadecanoyl-CoAHMDB
16-Methylheptadecanoyl-coenzyme AHMDB
CoA(I-18:0)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-[(16-methylheptadecanoyl)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-[(16-methylheptadecanoyl)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-[(16-methylheptadecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidHMDB
isooctadecanoyl-CoASMPDB
Chemical FormulaC39H70N7O17P3S
Average Molecular Weight1034.0
Monoisotopic Molecular Weight1033.37617599
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-[(16-methylheptadecanoyl)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-[(16-methylheptadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCCCCC(=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/C39H70N7O17P3S/c1-27(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-30(48)67-22-21-41-29(47)19-20-42-37(51)34(50)39(3,4)24-60-66(57,58)63-65(55,56)59-23-28-33(62-64(52,53)54)32(49)38(61-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,49-50H,5-24H2,1-4H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
InChI KeyARSPGTDSZGAXMP-LFZQUHGESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • 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
Not AvailableNot 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
logP2.7ALOGPS
logP1.33ChemAxon
logS-2.9ALOGPS
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 Count35ChemAxon
Refractivity245.8 m³·mol⁻¹ChemAxon
Polarizability106.13 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]+241.79730932474
DeepCCS[M-H]-240.14430932474
DeepCCS[M-2H]-274.77930932474
DeepCCS[M+Na]+248.89430932474
AllCCS[M+H]+298.232859911
AllCCS[M+H-H2O]+298.832859911
AllCCS[M+NH4]+297.732859911
AllCCS[M+Na]+297.532859911
AllCCS[M-H]-301.032859911
AllCCS[M+Na-2H]-307.032859911
AllCCS[M+HCOO]-313.632859911

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, 2022.6.14 minutes32390414
Predicted by Siyang on May 30, 202214.79 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.41 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3145.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid104.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid151.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid612.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid759.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)763.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1122.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid749.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1118.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid406.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate163.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA37.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water39.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 10V, Positive-QTOFsplash10-000i-4902010200-7bda8058c8f1f477173c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 20V, Positive-QTOFsplash10-000i-1913140000-255a82ec48d94e5a725c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-d8406ea8fe36f8736f7e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 10V, Negative-QTOFsplash10-00lr-9651431400-a2fe6767c7d15d4d38162019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 20V, Negative-QTOFsplash10-001i-5920210000-e7fc299d007d9156fea12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-55fb9ae203fadd9001722019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 10V, Negative-QTOFsplash10-001i-9000000000-cf34694bff475dcfd0d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 20V, Negative-QTOFsplash10-001i-9010201200-59c34504757bc5cd0f8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 40V, Negative-QTOFsplash10-01ti-9103501306-ccbf28ccc71df41b4e502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 10V, Positive-QTOFsplash10-001i-9000000000-f2eae62fbc7c0f6077792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 20V, Positive-QTOFsplash10-00li-6800100429-6a9e276a5017322b5e1e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isooctadecanoyl-CoA 40V, Positive-QTOFsplash10-004i-0200690000-41b55ea90c8f50cd57f92021-09-25Wishart 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 ID74875709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131819685
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