MiMeDB: Showing metabocard for (S)-3-Hydroxyoctadecanoyl-CoA (MMDBc0031522)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:37:36 UTC

Update Date

2024-04-30 19:50:58 UTC

Metabolite ID

MMDBc0031522

Metabolite Identification

Common Name

(S)-3-Hydroxyoctadecanoyl-CoA

Description

(s)-3-hydroxyoctadecanoyl-coa belongs to the class of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. (inferred from compound structure)

Structure

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


  Mrv1652303262014172D          

 68 70  0  0  0  0            999 V2000
  -27.2006    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4862    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7717    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0572    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3427    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6283    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9138    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1993    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4849    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7704    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0559    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3414    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6270    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9125    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1980    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4836    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4836    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7691    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0546    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0546    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3401    8.0346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6257    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9112    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1967    7.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7678    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0533    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3389    7.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6244    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6244    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    8.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    8.4471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    8.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    8.4471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    8.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    8.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    7.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    6.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    6.9170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    7.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    7.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    9.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    9.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    9.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    8.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    6.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    7.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 51 46  1  0  0  0  0
 59 55  1  0  0  0  0
 63 58  1  0  0  0  0
 65 39  1  0  0  0  0
 66 42  1  0  0  0  0
 67 53  1  0  0  0  0
 68 53  1  0  0  0  0
M  END

HMDB0012715
     RDKit          3D
3-hydroxyoctadecanoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
   20.3695    0.0857   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794   -0.8334    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200   -1.3105   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3596   -2.2335   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4849   -1.6411    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8052   -0.4239    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8765    0.2538    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7713   -0.6817    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9384   -1.1562    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2399   -0.0785   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7024    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806    1.7818   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    2.5742    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5351    1.6990    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001    0.9864   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0826    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.5401   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.7666    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    1.8175    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    2.9526    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.6903   -0.4451 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.1045   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -0.3282    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.6000    1.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.8456    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.2671   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.7978    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.8875   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    0.6125   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.1246    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.4033    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993   -1.4165    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -1.8672    1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.4553   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -1.1116   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005   -2.9034   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890   -0.6071   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    0.7162   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3966    1.7499    0.2387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9159    2.6923    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7063    0.8797    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686    2.7430   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149    2.0795   -1.8266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9062    3.1937   -2.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304    0.9335   -2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2916    1.4891   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6073    1.8194   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5689    1.3184    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8823    1.6361   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6469    0.5014   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0152    0.7429    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5987    1.9478    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9013    1.7482    0.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1630    0.4342    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3032   -0.2801    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5510    0.3288    1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2176   -1.6183    0.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0498   -2.2618    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9594   -1.5448    0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9416   -0.1968    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9643   -0.3888    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3085   -1.7115    0.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5007   -0.1542    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2453   -0.8210   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0340   -1.9853   -0.6987 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.8734   -1.5764   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5755   -3.4892   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4894   -2.1398    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7757    0.7684    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    0.6833   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1942   -0.4902   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9979   -1.6789    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9111   -0.2504    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0501   -1.7911   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9980   -0.4062   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7973   -2.6100   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8931   -3.1285    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1261   -1.3233    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718   -2.3688    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5795    0.3459   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2430   -0.6258   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4657    1.1511    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4859    0.5995    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1714   -1.5719    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1674   -0.1333    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5438   -1.7455   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555   -1.8337    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336   -0.5725   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    0.6084   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.0320    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998    1.2182    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337    1.2943   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474    2.4831   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117    3.2887   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8784    2.3847    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9943    1.0051    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    0.2984   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3614   -0.6864   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0241   -0.0149   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -3.5499   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920   -2.9389   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -3.2013    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303262014172D          

 68 70  0  0  0  0            999 V2000
  -27.2006    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4862    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -25.0572    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3427    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6283    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9138    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1993    7.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0546    6.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0356    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4797    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    8.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8041    9.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    9.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    9.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    8.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5758    7.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 67 53  1  0  0  0  0
 68 53  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031522

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)

> <INCHI_KEY>
WZMAIEGYXCOYSH-UHFFFAOYSA-N

> <FORMULA>
C39H70N7O18P3S

> <MOLECULAR_WEIGHT>
1049.995

> <EXACT_MASS>
1049.371088697

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
105.06970860351608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
0.2566356418520396

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
247.36540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012715
     RDKit          3D
3-hydroxyoctadecanoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
   20.3695    0.0857   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794   -0.8334    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200   -1.3105   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3596   -2.2335   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4849   -1.6411    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8052   -0.4239    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8765    0.2538    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7713   -0.6817    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9384   -1.1562    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2399   -0.0785   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7024    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806    1.7818   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    2.5742    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5351    1.6990    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001    0.9864   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0826    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.5401   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.7666    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    1.8175    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    2.9526    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.6903   -0.4451 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.1045   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -0.3282    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.6000    1.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.8456    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.2671   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.7978    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    1.8875   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    0.6125   -0.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.1246    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.4033    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993   -1.4165    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -1.8672    1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.4553   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -1.1116   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005   -2.9034   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890   -0.6071   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    0.7162   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3966    1.7499    0.2387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.9159    2.6923    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7063    0.8797    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686    2.7430   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149    2.0795   -1.8266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.9062    3.1937   -2.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304    0.9335   -2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2916    1.4891   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6073    1.8194   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5689    1.3184    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8823    1.6361   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6469    0.5014   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0152    0.7429    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5987    1.9478    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9013    1.7482    0.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1630    0.4342    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3032   -0.2801    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5510    0.3288    1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2176   -1.6183    0.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0498   -2.2618    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9594   -1.5448    0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9416   -0.1968    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9643   -0.3888    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3085   -1.7115    0.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5007   -0.1542    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2453   -0.8210   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0340   -1.9853   -0.6987 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.8734   -1.5764   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5755   -3.4892   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4894   -2.1398    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7757    0.7684    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    0.6833   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1942   -0.4902   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9979   -1.6789    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9111   -0.2504    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0501   -1.7911   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9980   -0.4062   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7973   -2.6100   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8931   -3.1285    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1261   -1.3233    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718   -2.3688    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5795    0.3459   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2430   -0.6258   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4657    1.1511    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4859    0.5995    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1714   -1.5719    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1674   -0.1333    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5438   -1.7455   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1555   -1.8337    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336   -0.5725   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    0.6084   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.0320    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998    1.2182    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337    1.2943   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474    2.4831   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117    3.2887   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    3.1845    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784    2.3847    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9943    1.0051    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    0.2984   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    1.6541   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -0.7302    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -1.4856   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -0.0264    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    1.1319    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.6864   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.1247   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -1.3019    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.5044    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    1.0878    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    2.8269    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    1.5104    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    2.2878   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    2.6235    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    0.2179   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -2.2269   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -1.8739    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579   -1.5633   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -1.5873   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241   -0.0149   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -3.5499   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920   -2.9389   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -3.2013    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3109   -0.6461   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0     -50.774  14.998   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -49.441  14.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -48.107  14.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -46.773  14.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -45.440  14.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -44.106  14.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -42.772  14.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -41.439  14.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -40.105  14.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -38.771  14.228   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -37.438  14.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -36.104  14.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -34.770  14.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -33.437  14.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.103  14.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -30.769  14.228   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -30.769  12.688   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -29.436  14.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -28.102  14.228   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -28.102  12.688   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0     -26.768  14.998   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0     -25.435  14.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.101  14.998   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -22.767  14.228   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -21.434  14.998   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -21.434  16.538   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -20.100  14.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.766  14.998   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -17.433  14.228   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -16.099  14.998   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.099  16.538   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.765  14.228   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.765  12.688   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.431  14.998   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.661  13.664   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.201  16.331   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.098  15.768   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.764  14.998   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      -9.430  15.768   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      -8.660  14.434   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.097  16.538   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      -6.763  15.768   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      -7.533  14.434   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.429  14.998   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.096  15.768   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.762  14.998   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.355  15.624   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.325  14.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.095  13.146   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.468  11.739   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.601  13.466   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.745  12.436   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      -5.210  12.912   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      -4.734  14.376   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       1.207  14.641   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       2.237  13.496   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       3.644  14.123   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       3.483  15.654   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.977  15.974   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       1.501  17.439   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       2.531  18.583   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       4.038  18.263   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       4.514  16.799   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       6.020  16.479   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0     -10.200  17.101   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.993  17.101   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -5.686  11.447   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -6.675  13.388   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   65                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   66                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   46                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   67   68                                             
CONECT   54   53                                                            
CONECT   55   48   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   55                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   58                                                  
CONECT   64   63                                                            
CONECT   65   39                                                            
CONECT   66   42                                                            
CONECT   67   53                                                            
CONECT   68   53                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0012715
HETATM    1  C1  UNL     1      20.370   0.086  -0.585  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.379  -0.833   0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.420  -1.310  -0.922  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.360  -2.233  -0.427  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.485  -1.641   0.628  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.805  -0.424   0.071  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.877   0.254   1.057  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.771  -0.682   1.504  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.938  -1.156   0.352  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.240  -0.079  -0.408  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.270   0.702   0.466  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.581   1.782  -0.351  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.608   2.574   0.448  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.535   1.699   1.030  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.800   0.986  -0.053  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.706   0.083   0.424  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.091  -0.540  -0.679  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.622   0.767   1.218  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.908   1.818   0.494  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.421   2.953   0.554  1.00  0.00           O  
HETATM   21  S1  UNL     1       3.431   1.690  -0.445  1.00  0.00           S  
HETATM   22  C19 UNL     1       2.632   0.104  -0.470  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.981  -0.328   0.806  1.00  0.00           C  
HETATM   24  N1  UNL     1       0.938   0.600   1.212  1.00  0.00           N  
HETATM   25  C21 UNL     1      -0.194   0.846   0.387  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.333   0.267  -0.725  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.253   1.798   0.813  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.311   1.887  -0.280  1.00  0.00           C  
HETATM   29  N2  UNL     1      -2.929   0.612  -0.555  1.00  0.00           N  
HETATM   30  C24 UNL     1      -3.642  -0.125   0.403  1.00  0.00           C  
HETATM   31  O4  UNL     1      -3.721   0.403   1.568  1.00  0.00           O  
HETATM   32  C25 UNL     1      -4.299  -1.416   0.224  1.00  0.00           C  
HETATM   33  O5  UNL     1      -4.857  -1.867   1.435  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.397  -1.455  -0.798  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.981  -1.112  -2.188  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.901  -2.903  -0.831  1.00  0.00           C  
HETATM   37  C29 UNL     1      -6.589  -0.607  -0.375  1.00  0.00           C  
HETATM   38  O6  UNL     1      -6.169   0.716  -0.220  1.00  0.00           O  
HETATM   39  P1  UNL     1      -7.397   1.750   0.239  1.00  0.00           P  
HETATM   40  O7  UNL     1      -6.916   2.692   1.334  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.706   0.880   0.814  1.00  0.00           O  
HETATM   42  O9  UNL     1      -7.869   2.743  -1.070  1.00  0.00           O  
HETATM   43  P2  UNL     1      -9.215   2.079  -1.827  1.00  0.00           P  
HETATM   44  O10 UNL     1      -9.906   3.194  -2.607  1.00  0.00           O  
HETATM   45  O11 UNL     1      -8.730   0.933  -2.953  1.00  0.00           O  
HETATM   46  O12 UNL     1     -10.292   1.489  -0.680  1.00  0.00           O  
HETATM   47  C30 UNL     1     -11.607   1.819  -0.986  1.00  0.00           C  
HETATM   48  C31 UNL     1     -12.569   1.318   0.036  1.00  0.00           C  
HETATM   49  O13 UNL     1     -13.882   1.636  -0.237  1.00  0.00           O  
HETATM   50  C32 UNL     1     -14.647   0.501  -0.282  1.00  0.00           C  
HETATM   51  N3  UNL     1     -16.015   0.743   0.028  1.00  0.00           N  
HETATM   52  C33 UNL     1     -16.599   1.948   0.122  1.00  0.00           C  
HETATM   53  N4  UNL     1     -17.901   1.748   0.432  1.00  0.00           N  
HETATM   54  C34 UNL     1     -18.163   0.434   0.539  1.00  0.00           C  
HETATM   55  C35 UNL     1     -19.303  -0.280   0.829  1.00  0.00           C  
HETATM   56  N5  UNL     1     -20.551   0.329   1.100  1.00  0.00           N  
HETATM   57  N6  UNL     1     -19.218  -1.618   0.856  1.00  0.00           N  
HETATM   58  C36 UNL     1     -18.050  -2.262   0.607  1.00  0.00           C  
HETATM   59  N7  UNL     1     -16.959  -1.545   0.327  1.00  0.00           N  
HETATM   60  C37 UNL     1     -16.942  -0.197   0.276  1.00  0.00           C  
HETATM   61  C38 UNL     1     -13.964  -0.389   0.755  1.00  0.00           C  
HETATM   62  O14 UNL     1     -14.308  -1.712   0.636  1.00  0.00           O  
HETATM   63  C39 UNL     1     -12.501  -0.154   0.318  1.00  0.00           C  
HETATM   64  O15 UNL     1     -12.245  -0.821  -0.867  1.00  0.00           O  
HETATM   65  P3  UNL     1     -11.034  -1.985  -0.699  1.00  0.00           P  
HETATM   66  O16 UNL     1      -9.873  -1.576  -1.573  1.00  0.00           O  
HETATM   67  O17 UNL     1     -11.575  -3.489  -1.315  1.00  0.00           O  
HETATM   68  O18 UNL     1     -10.489  -2.140   0.873  1.00  0.00           O  
HETATM   69  H1  UNL     1      20.776   0.768   0.186  1.00  0.00           H  
HETATM   70  H2  UNL     1      19.804   0.683  -1.353  1.00  0.00           H  
HETATM   71  H3  UNL     1      21.194  -0.490  -1.040  1.00  0.00           H  
HETATM   72  H4  UNL     1      19.998  -1.679   0.533  1.00  0.00           H  
HETATM   73  H5  UNL     1      18.911  -0.250   0.924  1.00  0.00           H  
HETATM   74  H6  UNL     1      19.050  -1.791  -1.726  1.00  0.00           H  
HETATM   75  H7  UNL     1      17.998  -0.406  -1.430  1.00  0.00           H  
HETATM   76  H8  UNL     1      16.797  -2.610  -1.303  1.00  0.00           H  
HETATM   77  H9  UNL     1      17.893  -3.129   0.003  1.00  0.00           H  
HETATM   78  H10 UNL     1      17.126  -1.323   1.492  1.00  0.00           H  
HETATM   79  H11 UNL     1      15.772  -2.369   1.062  1.00  0.00           H  
HETATM   80  H12 UNL     1      16.580   0.346  -0.181  1.00  0.00           H  
HETATM   81  H13 UNL     1      15.243  -0.626  -0.853  1.00  0.00           H  
HETATM   82  H14 UNL     1      14.466   1.151   0.559  1.00  0.00           H  
HETATM   83  H15 UNL     1      15.486   0.600   1.911  1.00  0.00           H  
HETATM   84  H16 UNL     1      14.171  -1.572   2.024  1.00  0.00           H  
HETATM   85  H17 UNL     1      13.167  -0.133   2.260  1.00  0.00           H  
HETATM   86  H18 UNL     1      13.544  -1.745  -0.344  1.00  0.00           H  
HETATM   87  H19 UNL     1      12.155  -1.834   0.784  1.00  0.00           H  
HETATM   88  H20 UNL     1      11.634  -0.572  -1.197  1.00  0.00           H  
HETATM   89  H21 UNL     1      12.929   0.608  -0.936  1.00  0.00           H  
HETATM   90  H22 UNL     1      10.520   0.032   0.924  1.00  0.00           H  
HETATM   91  H23 UNL     1      11.800   1.218   1.294  1.00  0.00           H  
HETATM   92  H24 UNL     1      10.134   1.294  -1.229  1.00  0.00           H  
HETATM   93  H25 UNL     1      11.347   2.483  -0.782  1.00  0.00           H  
HETATM   94  H26 UNL     1       9.112   3.289  -0.264  1.00  0.00           H  
HETATM   95  H27 UNL     1      10.126   3.184   1.212  1.00  0.00           H  
HETATM   96  H28 UNL     1       7.878   2.385   1.621  1.00  0.00           H  
HETATM   97  H29 UNL     1       8.994   1.005   1.751  1.00  0.00           H  
HETATM   98  H30 UNL     1       8.552   0.298  -0.547  1.00  0.00           H  
HETATM   99  H31 UNL     1       7.458   1.654  -0.869  1.00  0.00           H  
HETATM  100  H32 UNL     1       7.116  -0.730   1.053  1.00  0.00           H  
HETATM  101  H33 UNL     1       5.845  -1.486  -0.446  1.00  0.00           H  
HETATM  102  H34 UNL     1       4.914  -0.026   1.511  1.00  0.00           H  
HETATM  103  H35 UNL     1       6.047   1.132   2.200  1.00  0.00           H  
HETATM  104  H36 UNL     1       3.361  -0.686  -0.839  1.00  0.00           H  
HETATM  105  H37 UNL     1       1.872   0.125  -1.299  1.00  0.00           H  
HETATM  106  H38 UNL     1       1.459  -1.302   0.563  1.00  0.00           H  
HETATM  107  H39 UNL     1       2.650  -0.504   1.648  1.00  0.00           H  
HETATM  108  H40 UNL     1       1.015   1.088   2.108  1.00  0.00           H  
HETATM  109  H41 UNL     1      -0.833   2.827   0.921  1.00  0.00           H  
HETATM  110  H42 UNL     1      -1.682   1.510   1.781  1.00  0.00           H  
HETATM  111  H43 UNL     1      -1.866   2.288  -1.209  1.00  0.00           H  
HETATM  112  H44 UNL     1      -3.104   2.623   0.021  1.00  0.00           H  
HETATM  113  H45 UNL     1      -2.833   0.218  -1.513  1.00  0.00           H  
HETATM  114  H46 UNL     1      -3.575  -2.227  -0.063  1.00  0.00           H  
HETATM  115  H47 UNL     1      -4.126  -1.874   2.116  1.00  0.00           H  
HETATM  116  H48 UNL     1      -5.758  -1.563  -2.885  1.00  0.00           H  
HETATM  117  H49 UNL     1      -4.036  -1.587  -2.467  1.00  0.00           H  
HETATM  118  H50 UNL     1      -5.024  -0.015  -2.378  1.00  0.00           H  
HETATM  119  H51 UNL     1      -5.048  -3.550  -1.141  1.00  0.00           H  
HETATM  120  H52 UNL     1      -6.692  -2.939  -1.597  1.00  0.00           H  
HETATM  121  H53 UNL     1      -6.260  -3.201   0.179  1.00  0.00           H  
HETATM  122  H54 UNL     1      -7.311  -0.646  -1.206  1.00  0.00           H  
HETATM  123  H55 UNL     1      -6.982  -1.008   0.574  1.00  0.00           H  
HETATM  124  H56 UNL     1      -8.772  -0.034   0.479  1.00  0.00           H  
HETATM  125  H57 UNL     1      -8.315   1.387  -3.712  1.00  0.00           H  
HETATM  126  H58 UNL     1     -11.880   1.507  -2.020  1.00  0.00           H  
HETATM  127  H59 UNL     1     -11.667   2.929  -0.989  1.00  0.00           H  
HETATM  128  H60 UNL     1     -12.328   1.842   1.008  1.00  0.00           H  
HETATM  129  H61 UNL     1     -14.501  -0.025  -1.257  1.00  0.00           H  
HETATM  130  H62 UNL     1     -16.106   2.904  -0.027  1.00  0.00           H  
HETATM  131  H63 UNL     1     -21.198   0.662   0.348  1.00  0.00           H  
HETATM  132  H64 UNL     1     -20.873   0.469   2.074  1.00  0.00           H  
HETATM  133  H65 UNL     1     -17.981  -3.341   0.629  1.00  0.00           H  
HETATM  134  H66 UNL     1     -14.052   0.038   1.755  1.00  0.00           H  
HETATM  135  H67 UNL     1     -14.368  -2.137   1.550  1.00  0.00           H  
HETATM  136  H68 UNL     1     -11.816  -0.432   1.132  1.00  0.00           H  
HETATM  137  H69 UNL     1     -12.007  -3.943  -0.524  1.00  0.00           H  
HETATM  138  H70 UNL     1     -11.065  -2.743   1.426  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8   82   83
CONECT    8    9   84   85
CONECT    9   10   86   87
CONECT   10   11   88   89
CONECT   11   12   90   91
CONECT   12   13   92   93
CONECT   13   14   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17   18  100
CONECT   17  101
CONECT   18   19  102  103
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  104  105
CONECT   23   24  106  107
CONECT   24   25  108
CONECT   25   26   26   27
CONECT   27   28  109  110
CONECT   28   29  111  112
CONECT   29   30  113
CONECT   30   31   31   32
CONECT   32   33   34  114
CONECT   33  115
CONECT   34   35   36   37
CONECT   35  116  117  118
CONECT   36  119  120  121
CONECT   37   38  122  123
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  124
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  125
CONECT   46   47
CONECT   47   48  126  127
CONECT   48   49   63  128
CONECT   49   50
CONECT   50   51   61  129
CONECT   51   52   60
CONECT   52   53   53  130
CONECT   53   54
CONECT   54   55   55   60
CONECT   55   56   57
CONECT   56  131  132
CONECT   57   58   58
CONECT   58   59  133
CONECT   59   60   60
CONECT   61   62   63  134
CONECT   62  135
CONECT   63   64  136
CONECT   64   65
CONECT   65   66   66   67   68
CONECT   67  137
CONECT   68  138
END

HMDB0012715
     RDKit          3D
3-hydroxyoctadecanoyl-CoA
138140  0  0  0  0  0  0  0  0999 V2000
   20.3695    0.0857   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794   -0.8334    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200   -1.3105   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3596   -2.2335   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4849   -1.6411    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8052   -0.4239    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8765    0.2538    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7713   -0.6817    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9384   -1.1562    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2399   -0.0785   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7024    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806    1.7818   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    2.5742    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5351    1.6990    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001    0.9864   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0826    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.5401   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9811   -0.3282    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3106    1.8875   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6421   -0.1246    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.4033    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993   -1.4165    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -1.8672    1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -1.4553   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -1.1116   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005   -2.9034   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890   -0.6071   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41124  1  0
 45125  1  0
 47126  1  0
 47127  1  0
 48128  1  0
 50129  1  0
 52130  1  0
 56131  1  0
 56132  1  0
 58133  1  0
 61134  1  0
 62135  1  0
 63136  1  0
 67137  1  0
 68138  1  0
M  END

Synonyms

Value	Source
beta-Hydroxy stearyl-CoA	HMDB
beta-Hydroxystearoyl-CoA	HMDB
3-Hydroxyoctadecanoyl-coenzyme A	HMDB
3-Hydroxyoctadecanoyl-CoA	MeSH

Molecular Formula

C₃₉H₇₀N₇O₁₈P₃S

Average Mass

1049.995

Monoisotopic Mass

1049.371088697

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)

InChI Key

WZMAIEGYXCOYSH-UHFFFAOYSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	2.19	ALOGPS
logP	0.26	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	247.37 m³·mol⁻¹	ChemAxon
Polarizability	105.07 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-5906510200-e27423e746c8a188623e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1916320000-03020a5fa5850ac591ec	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-2903100000-ca873b27caba6e7216a9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9650321500-62144c74f8beb42cc740	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-5920210100-6e6ca8f4f51c89fdbae3	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-a794af09afbd829afccb	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-8cc111a2d051da9f775a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-9100101220-525652784c717821868b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057u-9202401502-2f0d578b496e4c4171f1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-9000000000-bb5d0296e5b17ed28334	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-9600100154-177624898c15b1e87fa0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0101390000-1c7948f2963c67ffff7e	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0195627	Estradiol 17-beta-dehydrogenase 12	Unknown	Q53GQ0	Homo sapiens
MMDBp0196555	Elongation of very long chain fatty acids protein 1	Unknown	Q9BW60	Homo sapiens
MMDBp0196631	Cyclin-dependent kinase 2-interacting protein	Enzyme	Q9BW66	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012715

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

168203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193824

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 (S)-3-Hydroxyoctadecanoyl-CoA (MMDBc0031522)

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