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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:49:44 UTC

Update Date

2022-03-07 03:18:06 UTC

HMDB ID

HMDB0112245

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isopentadecanoyl-CoA

Description

Isopentadecanoyl-CoA, also known as 13-methylmyristoyl-CoA or CoA(i-15:0), 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. Thus, isopentadecanoyl-CoA is considered to be a fatty ester. Based on a literature review a small amount of articles have been published on Isopentadecanoyl-CoA.

Structure

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

            
  Mrv1652309151720252D          

 64 66  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
   17.4071   -8.7379    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
  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 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
 57 58  1  0  0  0  0
 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
 62 64  1  0  0  0  0
M  END

HMDB0112245
     RDKit          3D
Isopentadecanoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
    1.2837    8.5381   -4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    7.9178   -3.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    8.7800   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    7.8369   -5.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    7.3518   -5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    6.0108   -4.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    5.6558   -3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    4.2415   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.8960   -1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    2.5344   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    2.0350   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.9448    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    1.4708    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.1204    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.9819    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.8752   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.5858    1.7077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -3.8520    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -5.0642    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -5.8791    1.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -6.4666    2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -6.2036    1.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -7.3505    3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -7.2916    4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -6.1726    5.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -4.7917    5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -4.3598    4.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -3.9597    6.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7298   -2.7113    6.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -3.6775    7.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -4.8929    7.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -3.1843    8.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -2.5849    6.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -2.6117    5.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.2102    4.8548 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3937   -0.0510    5.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.2931    5.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.0120    3.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.0271    2.9618 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0612   -0.3012    3.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    1.6186    3.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.2962    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.7130    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.5016   -0.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2311   -0.6816   -1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.4521   -2.6741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8270   -1.4840   -3.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.3853   -3.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.6318   -3.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -3.5366   -3.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -4.8994   -3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -5.7040   -4.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -5.5233   -3.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -4.7827   -2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -3.4633   -2.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.7964   -3.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.8880   -2.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7681    1.4887   -3.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    1.6181   -1.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2558    1.8446   -2.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    3.4276   -2.7294 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2777    4.3319   -1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    3.4238   -2.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252    4.0363   -4.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    7.8963   -5.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    9.5776   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    8.5238   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    6.9001   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    8.1961   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    9.1445   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    9.6781   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    8.8424   -5.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    7.1887   -5.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    7.4761   -6.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    8.1240   -4.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    5.8927   -4.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    5.2019   -5.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    5.5657   -3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    6.3238   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    3.5559   -3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    4.2626   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    3.9633   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    4.6478   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    2.6288   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.7859   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    1.0658    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    2.7535    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.3872   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.0018    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    2.1839    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    1.5208    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.0786    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.1066    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -4.1752    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -3.4082   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -5.7711   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -4.8152    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -6.0994    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -7.2038    4.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -8.4435    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -7.4820    4.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -8.2219    5.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -6.4088    6.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -4.3784    7.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -2.5155    6.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -4.5575    7.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -5.5301    8.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -5.5341    6.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -3.9890    9.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -2.2936    8.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -2.9369    9.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -2.6595    7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.5615    6.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -0.6100    6.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.8480    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    1.6741    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    0.7974    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    0.4618   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -0.2898   -3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.4627   -3.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -6.5966   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -5.3918   -4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -5.2064   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.8683   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    1.9324   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    2.5090   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715    3.2802   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.2898   -4.9508 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
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  9 10  1  0
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 20 98  1  0
 23 99  1  0
 23100  1  0
 24101  1  0
 24102  1  0
 25103  1  0
 28104  1  1
 29105  1  0
 31106  1  0
 31107  1  0
 31108  1  0
 32109  1  0
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 32111  1  0
 33112  1  0
 33113  1  0
 37114  1  0
 41115  1  0
 43116  1  0
 43117  1  0
 44118  1  1
 46119  1  6
 48120  1  0
 52121  1  0
 52122  1  0
 54123  1  0
 57124  1  1
 58125  1  0
 59126  1  1
 63127  1  0
 64128  1  0
M  END

            
  Mrv1652309151720252D          

 64 66  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
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   10.7045   -3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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    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
   17.4071   -8.7379    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
  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 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
 57 58  1  0  0  0  0
 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
 62 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112245

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCC(=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/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1

> <INCHI_KEY>
TZHWAJXXUMOTBV-VTINEICCSA-N

> <FORMULA>
C36H64N7O17P3S

> <MOLECULAR_WEIGHT>
991.92

> <EXACT_MASS>
991.329225797

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
99.73582799267777

> <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-[(13-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
-0.0038088548146272133

> <ALOGPS_LOGS>
-2.66

> <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>
231.99450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+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-[(13-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112245
     RDKit          3D
Isopentadecanoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
    1.2837    8.5381   -4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    7.9178   -3.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    8.7800   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    7.8369   -5.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    7.3518   -5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    6.0108   -4.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    5.6558   -3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    4.2415   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.8960   -1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    2.5344   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    2.0350   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.9448    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    1.4708    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.1204    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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
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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      32.493 -16.311   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.827 -14.001   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   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0112245
HETATM    1  C1  UNL     1       1.284   8.538  -4.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.088   7.918  -3.974  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.670   8.780  -2.904  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.861   7.837  -5.229  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.234   7.352  -5.252  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.643   6.011  -4.840  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.399   5.656  -3.409  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.987   4.241  -3.151  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.696   3.896  -1.691  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.283   2.534  -1.449  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.062   2.035  -0.026  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.600   1.945   0.216  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.141   1.471   1.539  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.575   0.120   1.982  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.252  -0.982   1.076  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.283  -0.875  -0.162  1.00  0.00           O  
HETATM   17  S1  UNL     1      -0.773  -2.586   1.708  1.00  0.00           S  
HETATM   18  C16 UNL     1      -0.860  -3.852   0.477  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.054  -5.064   0.617  1.00  0.00           C  
HETATM   20  N1  UNL     1      -0.122  -5.879   1.760  1.00  0.00           N  
HETATM   21  C18 UNL     1      -1.254  -6.467   2.373  1.00  0.00           C  
HETATM   22  O2  UNL     1      -2.378  -6.204   1.881  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.131  -7.351   3.530  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.119  -7.292   4.619  1.00  0.00           C  
HETATM   25  N2  UNL     1      -2.099  -6.173   5.499  1.00  0.00           N  
HETATM   26  C21 UNL     1      -2.247  -4.792   5.302  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.456  -4.360   4.160  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.135  -3.960   6.531  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.730  -2.711   6.133  1.00  0.00           O  
HETATM   30  C23 UNL     1      -0.786  -3.677   7.039  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.065  -4.893   7.319  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.082  -3.184   8.535  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.022  -2.585   6.501  1.00  0.00           C  
HETATM   34  O5  UNL     1       0.343  -2.612   5.150  1.00  0.00           O  
HETATM   35  P1  UNL     1       1.286  -1.210   4.855  1.00  0.00           P  
HETATM   36  O6  UNL     1       0.394  -0.051   5.295  1.00  0.00           O  
HETATM   37  O7  UNL     1       2.657  -1.293   5.817  1.00  0.00           O  
HETATM   38  O8  UNL     1       1.668  -1.012   3.249  1.00  0.00           O  
HETATM   39  P2  UNL     1       2.986  -0.027   2.962  1.00  0.00           P  
HETATM   40  O9  UNL     1       4.061  -0.301   3.977  1.00  0.00           O  
HETATM   41  O10 UNL     1       2.592   1.619   3.061  1.00  0.00           O  
HETATM   42  O11 UNL     1       3.585  -0.296   1.378  1.00  0.00           O  
HETATM   43  C27 UNL     1       3.124   0.713   0.550  1.00  0.00           C  
HETATM   44  C28 UNL     1       3.625   0.502  -0.841  1.00  0.00           C  
HETATM   45  O12 UNL     1       3.231  -0.682  -1.404  1.00  0.00           O  
HETATM   46  C29 UNL     1       2.737  -0.452  -2.674  1.00  0.00           C  
HETATM   47  N3  UNL     1       1.827  -1.484  -3.097  1.00  0.00           N  
HETATM   48  C30 UNL     1       0.586  -1.385  -3.620  1.00  0.00           C  
HETATM   49  N4  UNL     1       0.095  -2.632  -3.879  1.00  0.00           N  
HETATM   50  C31 UNL     1       1.029  -3.537  -3.519  1.00  0.00           C  
HETATM   51  C32 UNL     1       1.168  -4.899  -3.514  1.00  0.00           C  
HETATM   52  N5  UNL     1       0.103  -5.704  -4.000  1.00  0.00           N  
HETATM   53  N6  UNL     1       2.270  -5.523  -3.071  1.00  0.00           N  
HETATM   54  C33 UNL     1       3.292  -4.783  -2.607  1.00  0.00           C  
HETATM   55  N7  UNL     1       3.180  -3.463  -2.603  1.00  0.00           N  
HETATM   56  C34 UNL     1       2.093  -2.796  -3.038  1.00  0.00           C  
HETATM   57  C35 UNL     1       2.052   0.888  -2.506  1.00  0.00           C  
HETATM   58  O13 UNL     1       1.768   1.489  -3.718  1.00  0.00           O  
HETATM   59  C36 UNL     1       3.192   1.618  -1.778  1.00  0.00           C  
HETATM   60  O14 UNL     1       4.256   1.845  -2.616  1.00  0.00           O  
HETATM   61  P3  UNL     1       4.767   3.428  -2.729  1.00  0.00           P  
HETATM   62  O15 UNL     1       4.278   4.332  -1.653  1.00  0.00           O  
HETATM   63  O16 UNL     1       6.470   3.424  -2.623  1.00  0.00           O  
HETATM   64  O17 UNL     1       4.425   4.036  -4.297  1.00  0.00           O  
HETATM   65  H1  UNL     1       1.742   7.896  -5.115  1.00  0.00           H  
HETATM   66  H2  UNL     1       1.059   9.578  -4.710  1.00  0.00           H  
HETATM   67  H3  UNL     1       1.878   8.524  -3.428  1.00  0.00           H  
HETATM   68  H4  UNL     1       0.223   6.900  -3.637  1.00  0.00           H  
HETATM   69  H5  UNL     1      -0.701   8.196  -1.956  1.00  0.00           H  
HETATM   70  H6  UNL     1      -1.703   9.145  -3.134  1.00  0.00           H  
HETATM   71  H7  UNL     1      -0.049   9.678  -2.702  1.00  0.00           H  
HETATM   72  H8  UNL     1      -0.856   8.842  -5.768  1.00  0.00           H  
HETATM   73  H9  UNL     1      -0.252   7.189  -5.935  1.00  0.00           H  
HETATM   74  H10 UNL     1      -2.594   7.476  -6.337  1.00  0.00           H  
HETATM   75  H11 UNL     1      -2.938   8.124  -4.748  1.00  0.00           H  
HETATM   76  H12 UNL     1      -3.773   5.893  -4.985  1.00  0.00           H  
HETATM   77  H13 UNL     1      -2.237   5.202  -5.529  1.00  0.00           H  
HETATM   78  H14 UNL     1      -1.361   5.566  -3.096  1.00  0.00           H  
HETATM   79  H15 UNL     1      -3.007   6.324  -2.744  1.00  0.00           H  
HETATM   80  H16 UNL     1      -2.514   3.556  -3.860  1.00  0.00           H  
HETATM   81  H17 UNL     1      -4.079   4.263  -3.290  1.00  0.00           H  
HETATM   82  H18 UNL     1      -1.603   3.963  -1.555  1.00  0.00           H  
HETATM   83  H19 UNL     1      -3.169   4.648  -1.030  1.00  0.00           H  
HETATM   84  H20 UNL     1      -4.387   2.629  -1.586  1.00  0.00           H  
HETATM   85  H21 UNL     1      -2.880   1.786  -2.176  1.00  0.00           H  
HETATM   86  H22 UNL     1      -3.596   1.066   0.061  1.00  0.00           H  
HETATM   87  H23 UNL     1      -3.577   2.754   0.644  1.00  0.00           H  
HETATM   88  H24 UNL     1      -1.095   1.387  -0.601  1.00  0.00           H  
HETATM   89  H25 UNL     1      -1.202   3.002   0.116  1.00  0.00           H  
HETATM   90  H26 UNL     1      -1.475   2.184   2.351  1.00  0.00           H  
HETATM   91  H27 UNL     1      -0.028   1.521   1.547  1.00  0.00           H  
HETATM   92  H28 UNL     1      -1.016  -0.079   2.949  1.00  0.00           H  
HETATM   93  H29 UNL     1      -2.646   0.107   2.312  1.00  0.00           H  
HETATM   94  H30 UNL     1      -1.939  -4.175   0.328  1.00  0.00           H  
HETATM   95  H31 UNL     1      -0.619  -3.408  -0.551  1.00  0.00           H  
HETATM   96  H32 UNL     1      -0.246  -5.771  -0.277  1.00  0.00           H  
HETATM   97  H33 UNL     1       1.048  -4.815   0.424  1.00  0.00           H  
HETATM   98  H34 UNL     1       0.804  -6.099   2.253  1.00  0.00           H  
HETATM   99  H35 UNL     1      -0.110  -7.204   4.043  1.00  0.00           H  
HETATM  100  H36 UNL     1      -1.003  -8.443   3.185  1.00  0.00           H  
HETATM  101  H37 UNL     1      -3.180  -7.482   4.235  1.00  0.00           H  
HETATM  102  H38 UNL     1      -1.955  -8.222   5.247  1.00  0.00           H  
HETATM  103  H39 UNL     1      -1.961  -6.409   6.581  1.00  0.00           H  
HETATM  104  H40 UNL     1      -2.783  -4.378   7.295  1.00  0.00           H  
HETATM  105  H41 UNL     1      -3.496  -2.515   6.710  1.00  0.00           H  
HETATM  106  H42 UNL     1       1.114  -4.557   7.592  1.00  0.00           H  
HETATM  107  H43 UNL     1      -0.315  -5.530   8.133  1.00  0.00           H  
HETATM  108  H44 UNL     1       0.160  -5.534   6.406  1.00  0.00           H  
HETATM  109  H45 UNL     1      -1.654  -3.989   9.031  1.00  0.00           H  
HETATM  110  H46 UNL     1      -1.686  -2.294   8.403  1.00  0.00           H  
HETATM  111  H47 UNL     1      -0.125  -2.937   9.008  1.00  0.00           H  
HETATM  112  H48 UNL     1       1.040  -2.660   7.013  1.00  0.00           H  
HETATM  113  H49 UNL     1      -0.317  -1.561   6.816  1.00  0.00           H  
HETATM  114  H50 UNL     1       2.577  -0.610   6.558  1.00  0.00           H  
HETATM  115  H51 UNL     1       2.134   1.848   3.908  1.00  0.00           H  
HETATM  116  H52 UNL     1       3.547   1.674   0.921  1.00  0.00           H  
HETATM  117  H53 UNL     1       2.020   0.797   0.609  1.00  0.00           H  
HETATM  118  H54 UNL     1       4.750   0.462  -0.764  1.00  0.00           H  
HETATM  119  H55 UNL     1       3.545  -0.290  -3.424  1.00  0.00           H  
HETATM  120  H56 UNL     1       0.058  -0.463  -3.807  1.00  0.00           H  
HETATM  121  H57 UNL     1      -0.151  -6.597  -3.514  1.00  0.00           H  
HETATM  122  H58 UNL     1      -0.419  -5.392  -4.845  1.00  0.00           H  
HETATM  123  H59 UNL     1       4.206  -5.206  -2.237  1.00  0.00           H  
HETATM  124  H60 UNL     1       1.216   0.868  -1.796  1.00  0.00           H  
HETATM  125  H61 UNL     1       0.874   1.932  -3.610  1.00  0.00           H  
HETATM  126  H62 UNL     1       2.816   2.509  -1.262  1.00  0.00           H  
HETATM  127  H63 UNL     1       6.871   3.280  -3.528  1.00  0.00           H  
HETATM  128  H64 UNL     1       4.407   3.290  -4.951  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    4   68
CONECT    3   69   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   98
CONECT   21   22   22   23
CONECT   23   24   99  100
CONECT   24   25  101  102
CONECT   25   26  103
CONECT   26   27   27   28
CONECT   28   29   30  104
CONECT   29  105
CONECT   30   31   32   33
CONECT   31  106  107  108
CONECT   32  109  110  111
CONECT   33   34  112  113
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  114
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  115
CONECT   42   43
CONECT   43   44  116  117
CONECT   44   45   59  118
CONECT   45   46
CONECT   46   47   57  119
CONECT   47   48   56
CONECT   48   49   49  120
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   53
CONECT   52  121  122
CONECT   53   54   54
CONECT   54   55  123
CONECT   55   56   56
CONECT   57   58   59  124
CONECT   58  125
CONECT   59   60  126
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  127
CONECT   64  128
END

HMDB0112245
     RDKit          3D
Isopentadecanoyl-CoA
128130  0  0  0  0  0  0  0  0999 V2000
    1.2837    8.5381   -4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    7.9178   -3.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    8.7800   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    7.8369   -5.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    7.3518   -5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    6.0108   -4.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    5.6558   -3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    4.2415   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.8960   -1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    2.5344   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    2.0350   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.9448    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    1.4708    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.1204    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.9819    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.8752   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.5858    1.7077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -3.8520    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -5.0642    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -5.8791    1.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -6.4666    2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
13-Methylmyristoyl-CoA	ChEBI
13-Methyltetradecanoyl-CoA	ChEBI
Isopentadecanoyl-coenzyme A	HMDB
13-Methyltetradecanoyl-coenzyme A	HMDB
CoA(I-15:0)	HMDB
isopentadecanoyl-CoA	SMPDB

Chemical Formula

C₃₆H₆₄N₇O₁₇P₃S

Average Molecular Weight

991.92

Monoisotopic Molecular Weight

991.329225797

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-[(13-methyltetradecanoyl)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-[(13-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(=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/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1

InChI Key

TZHWAJXXUMOTBV-VTINEICCSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

long-chain fatty acyl-CoA (CHEBI:70848 )
11,12-saturated fatty acyl-CoA (CHEBI:70848 )
methyl-branched fatty acyl-CoA (CHEBI:70848 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.93	ALOGPS
logP	-0.0038	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	231.99 m³·mol⁻¹	ChemAxon
Polarizability	99.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.62	30932474
DeepCCS	[M-H]-	221.966	30932474
DeepCCS	[M-2H]-	256.745	30932474
DeepCCS	[M+Na]+	230.309	30932474
AllCCS	[M+H]+	289.2	32859911
AllCCS	[M+H-H2O]+	289.7	32859911
AllCCS	[M+NH4]+	288.6	32859911
AllCCS	[M+Na]+	288.4	32859911
AllCCS	[M-H]-	291.6	32859911
AllCCS	[M+Na-2H]-	297.6	32859911
AllCCS	[M+HCOO]-	304.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.4 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5802 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2732.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	113.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	526.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	683.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	777.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	981.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	668.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	955.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	214.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	64.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	88.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 10V, Positive-QTOF	splash10-000i-1902100202-047c97ef26c103eabdaf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 20V, Positive-QTOF	splash10-000i-0923400000-3d38fec15af6cee71824	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-1472e2a4c8d35e5c5c88	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 10V, Negative-QTOF	splash10-00gl-4962342506-cce932a8d377a6bc6cda	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 20V, Negative-QTOF	splash10-0089-4921201001-b5626173b9ede08ce41e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-992cd0edae5842f3753e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 10V, Negative-QTOF	splash10-0006-0000000009-8d5cb2a86d9998163967	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 20V, Negative-QTOF	splash10-0096-4120202309-b3e768d81f299644f2f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 40V, Negative-QTOF	splash10-00bi-3102401309-7c6572962785a5b45a62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 10V, Positive-QTOF	splash10-0006-0000000009-42696a6b5994b2e6bb15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 20V, Positive-QTOF	splash10-000i-0501000319-9159ab6d2d8ffe3f5c64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentadecanoyl-CoA 40V, Positive-QTOF	splash10-000i-0101900000-45edefca16f4edbed46d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(i-14:0/i-15:0/i-20:0/i-18:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/10:0/i-15:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/12:0/i-15:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/13:0/i-15:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(10:0/14:0/i-15:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28533331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49859706

PDB ID

Not Available

ChEBI ID

70848

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isopentadecanoyl-CoA (HMDB0112245)

MOL for HMDB0112245 (Isopentadecanoyl-CoA)

3D MOL for HMDB0112245 (Isopentadecanoyl-CoA)

3D SDF for HMDB0112245 (Isopentadecanoyl-CoA)

3D-SDF for HMDB0112245 (Isopentadecanoyl-CoA)

PDB for HMDB0112245 (Isopentadecanoyl-CoA)

3D PDB for HMDB0112245 (Isopentadecanoyl-CoA)

SMILES for HMDB0112245 (Isopentadecanoyl-CoA)

INCHI for HMDB0112245 (Isopentadecanoyl-CoA)

Structure for HMDB0112245 (Isopentadecanoyl-CoA)

3D Structure for HMDB0112245 (Isopentadecanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra