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Showing metabocard for 3S-hydroxyhexadecanoyl-CoA (HMDB0062261)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:38:31 UTC
Update Date2022-03-07 03:17:51 UTC
HMDB IDHMDB0062261
Secondary Accession Numbers
  • HMDB62261
Metabolite Identification
Common Name3S-hydroxyhexadecanoyl-CoA
Description(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid is a strong basic compound (based on its pKa).
Structure
Data?1563866288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)


  Mrv1652303161704382D          

 72 74  0  0  1  0            999 V2000
   27.6659  -11.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -12.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3803  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6659  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9514  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0935  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6646  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2356  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8067  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0922  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5238  -12.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2382  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9527  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6672  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0961  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8106  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5251  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -12.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.9540  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -12.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7790  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1290  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -10.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -10.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -9.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.4935   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8435   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -8.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3829   -7.9521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7954   -8.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9704   -7.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8119   -6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.8551   -7.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.8981   -5.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7051   -5.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.5290   -5.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.0406   -4.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6281   -3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1802   -3.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9339   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6875   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7738   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3550   -3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2687   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5151   -4.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8476   -4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1176   -6.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4132   -6.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9381   -6.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5656   -6.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.3940   -5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371   -7.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1240   -7.9967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   39.5720   -7.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6760   -8.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5109   -8.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  1  0  0  0
 31 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  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 53 62  1  0  0  0  0
 56 62  1  0  0  0  0
 51 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 48 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)

HMDB0062261
     RDKit          3D
3S-hydroxyhexadecanoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   13.7653    2.9236   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714    2.8410   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911    1.8699    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1207    0.4859    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6606   -0.4242    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2887   -1.8450    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838   -2.2811    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9408   -1.9268    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867   -2.5756    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5444   -2.3004   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2068   -0.8855   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -0.1117    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504   -0.6289    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -0.7188    0.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3682   -1.5306   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.6252   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.4121   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -0.7186   -1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.7781   -1.7009 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.1196   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    0.3642   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.1389   -0.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.6850    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    1.3599    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    2.8408   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.3963    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    1.2289    0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.9296   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    1.8104   -2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.4055   -1.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3898   -0.2654   -2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -1.1262   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.3323    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -2.5511   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -0.5195    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    0.7853    0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    1.2416    1.3938 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3156    2.0536    2.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    2.2291    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.1281    1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.2059    2.0270 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0934    1.3850    2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6998   -1.1172    2.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9838    0.5550    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0652   -0.3333    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9366   -0.0817   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9756   -1.0387   -0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8312   -0.5917   -1.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0542   -1.3166   -1.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4716   -1.9915   -2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6848   -2.5423   -2.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0430   -2.2257   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1623   -2.5363   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2375   -3.3240   -0.9483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2359   -2.0595    0.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2283   -1.2950    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1437   -1.0034    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9960   -1.4472   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0570    0.8503   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2463    1.6204   -2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7368    1.1956   -0.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9759    1.3838    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4497    2.9118    1.3788 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.3413    3.4360    0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9149    2.8673    2.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7241    4.0435    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717    2.1624   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    2.7601    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4200    3.9604   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7353    3.8201   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4680    2.4768   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8745    1.6811    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4673    2.1214    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2829    0.1667   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0510    0.7050    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7973   -0.3556    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3435    0.0201    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7379   -2.3247    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8232   -2.4084    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4947   -1.8714    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8136   -3.4074    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -0.9084   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2416   -2.5598   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199   -3.6594    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899   -2.2082    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6621   -2.9386   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412   -2.7077   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -0.8261   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1033   -0.3304   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4441    0.0744    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437    0.9233    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703   -1.5921    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889    0.1139    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -1.1935    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -2.4566   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    1.1864    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    1.1717   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    1.9073   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.4219   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -0.0724   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -0.5287   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.5508    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    3.7134    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    3.0640   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    3.2205    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    2.1899    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    2.0845   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.0347   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.6704   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -2.2819    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -1.4788    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -0.5314    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -3.2390   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -2.9554   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -2.5129   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.5201   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -1.1111    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9488    1.7193   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063   -1.9095    2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6979   -0.1225    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7531   -1.3873    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4073   -0.1224   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2614   -0.5670   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.9914   -2.8726   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3121   -4.3446   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2755   -0.9080    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8926    0.9235   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3957    1.6372   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2607    2.0683   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8225    3.8315    3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5359    3.6248    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
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 57 58  2  0
 48 59  1  0
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 62 63  1  0
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 63 66  1  0
 61 46  1  0
 58 49  1  0
 58 52  1  0
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  1 68  1  0
  1 69  1  0
  2 70  1  0
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 11 89  1  0
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 16 97  1  0
 20 98  1  0
 20 99  1  0
 21100  1  0
 21101  1  0
 24102  1  0
 25103  1  0
 25104  1  0
 26105  1  0
 26106  1  0
 29107  1  0
 30108  1  6
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 33112  1  0
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 34114  1  0
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 43119  1  0
 45120  1  0
 45121  1  0
 46122  1  6
 48123  1  6
 50124  1  0
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 54126  1  0
 56127  1  0
 59128  1  0
 60129  1  0
 61130  1  6
 65131  1  0
 66132  1  0
M  END
Download

3D SDF for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)


  Mrv1652303161704382D          

 72 74  0  0  1  0            999 V2000
   27.6659  -11.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3803  -12.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3803  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6659  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9514  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2369  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8080  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0935  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3790  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6646  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2356  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5212  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8067  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0922  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0948  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8093  -11.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5238  -12.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2382  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9527  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6672  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3816  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0961  -12.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8106  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5251  -12.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -12.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2395  -13.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -12.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.9540  -12.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -12.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7790  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1290  -11.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540  -10.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -10.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -9.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.4935   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8435   -9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685   -8.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3829   -7.9521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7954   -8.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9704   -7.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0974   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8119   -6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.8551   -7.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.8981   -5.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7051   -5.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.5290   -5.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.0406   -4.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6281   -3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1802   -3.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9339   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6875   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7738   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3550   -3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2687   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5151   -4.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8476   -4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1176   -6.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4132   -6.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9381   -6.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5656   -6.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.3940   -5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371   -7.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1240   -7.9967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   39.5720   -7.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6760   -8.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5109   -8.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  1  0  0  0
 31 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  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 53 62  1  0  0  0  0
 56 62  1  0  0  0  0
 51 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 48 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062261

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CCCCCCCCCCCCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30?,31-,32-,36+/m0/s1

> <INCHI_KEY>
DEHLMTDDPWDRDR-LUWNQMSLSA-N

> <FORMULA>
C37H66N7O18P3S

> <MOLECULAR_WEIGHT>
1021.95

> <EXACT_MASS>
1021.339790481

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
100.14676398648908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.003445966384193

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916805999037463

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201991277893308

> <JCHEM_PKA_STRONGEST_BASIC>
4.159816760494638

> <JCHEM_POLAR_SURFACE_AREA>
390.84

> <JCHEM_REFRACTIVITY>
239.20680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)

HMDB0062261
     RDKit          3D
3S-hydroxyhexadecanoyl-CoA
132134  0  0  0  0  0  0  0  0999 V2000
   13.7653    2.9236   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714    2.8410   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911    1.8699    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1207    0.4859    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6606   -0.4242    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2887   -1.8450    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838   -2.2811    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9408   -1.9268    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867   -2.5756    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5444   -2.3004   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2068   -0.8855   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920   -0.1117    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504   -0.6289    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -0.7188    0.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3682   -1.5306   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.6252   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.4121   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -0.7186   -1.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.7781   -1.7009 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.1196   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    0.3642   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.1389   -0.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.6850    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    1.3599    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    2.8408   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.3963    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    1.2289    0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.9296   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    1.8104   -2.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.4055   -1.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3898   -0.2654   -2.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -1.1262   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.3323    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -2.5511   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -0.5195    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    0.7853    0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    1.2416    1.3938 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3156    2.0536    2.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    2.2291    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.1281    1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.2059    2.0270 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0934    1.3850    2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6998   -1.1172    2.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9838    0.5550    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0652   -0.3333    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9366   -0.0817   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9756   -1.0387   -0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8312   -0.5917   -1.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0542   -1.3166   -1.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4716   -1.9915   -2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6848   -2.5423   -2.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0430   -2.2257   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1623   -2.5363   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2375   -3.3240   -0.9483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2359   -2.0595    0.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2283   -1.2950    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1437   -1.0034    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9960   -1.4472   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0570    0.8503   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2463    1.6204   -2.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7368    1.1956   -0.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9759    1.3838    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4497    2.9118    1.3788 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.3413    3.4360    0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9149    2.8673    2.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7241    4.0435    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717    2.1624   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    2.7601    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4200    3.9604   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7353    3.8201   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4680    2.4768   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8745    1.6811    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4673    2.1214    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2829    0.1667   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0510    0.7050    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7973   -0.3556    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3435    0.0201    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7379   -2.3247    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8232   -2.4084    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4947   -1.8714    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8136   -3.4074    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -0.9084   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2416   -2.5598   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199   -3.6594    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899   -2.2082    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6621   -2.9386   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412   -2.7077   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -0.8261   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1033   -0.3304   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4441    0.0744    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437    0.9233    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703   -1.5921    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889    0.1139    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -1.1935    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -2.4566   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    1.1864    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    1.1717   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    1.9073   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.4219   -3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -0.0724   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -0.5287   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.5508    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    3.7134    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    3.0640   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    3.2205    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    2.1899    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    2.0845   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.0347   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.6704   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -2.2819    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -1.4788    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -0.5314    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -3.2390   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -2.9554   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -2.5129   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261   -0.5201   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -1.1111    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9488    1.7193   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063   -1.9095    2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6979   -0.1225    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7531   -1.3873    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4073   -0.1224   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2614   -0.5670   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9849   -2.1168   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9914   -2.8726   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3121   -4.3446   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2755   -0.9080    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8926    0.9235   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3957    1.6372   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2607    2.0683   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8225    3.8315    3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5359    3.6248    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
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 37 40  1  0
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 51 52  1  0
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 48 59  1  0
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 61 46  1  0
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  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
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  3 72  1  0
  3 73  1  0
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 20 98  1  0
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 56127  1  0
 59128  1  0
 60129  1  0
 61130  1  6
 65131  1  0
 66132  1  0
M  END
Download

PDB for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      51.643 -21.774   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      52.977 -22.544   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      52.977 -21.004   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      51.643 -23.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.309 -22.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.976 -23.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.642 -22.544   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.308 -23.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.975 -22.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.641 -23.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.307 -22.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.974 -23.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.640 -22.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.306 -23.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.972 -22.544   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.639 -23.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.310 -23.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.644 -22.544   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      55.644 -21.004   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      56.978 -23.314   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      58.311 -22.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.645 -23.314   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      60.979 -22.544   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      62.312 -23.314   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      62.312 -24.854   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      63.646 -22.544   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      64.980 -23.314   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      66.313 -22.544   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      67.647 -23.314   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      67.647 -24.854   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      68.981 -22.544   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      68.981 -24.084   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      70.314 -23.314   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      68.981 -21.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      70.521 -21.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      67.441 -21.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      68.981 -19.464   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      70.314 -18.694   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      70.314 -17.154   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      71.854 -17.154   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      68.774 -17.154   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      70.314 -15.614   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      71.648 -14.844   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      72.418 -16.178   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      70.878 -13.510   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      72.982 -14.074   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      72.982 -12.534   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      74.316 -11.764   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      74.396 -13.302   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      74.476 -10.232   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      75.983  -9.912   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      77.521  -9.832   0.000  0.00  0.00           H+0
HETATM   53  N   UNK     0      76.609  -8.505   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      75.839  -7.172   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      76.870  -6.027   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      78.277  -6.654   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      79.683  -6.027   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      79.844  -4.496   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      80.929  -6.932   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      80.768  -8.464   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      79.361  -9.090   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      78.116  -8.185   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      76.753 -11.246   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      77.305 -12.684   0.000  0.00  0.00           H+0
HETATM   65  O   UNK     0      78.284 -11.407   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      75.722 -12.390   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0      75.402 -10.884   0.000  0.00  0.00           H+0
HETATM   68  O   UNK     0      76.043 -13.897   0.000  0.00  0.00           O+0
HETATM   69  P   UNK     0      74.898 -14.927   0.000  0.00  0.00           P+0
HETATM   70  O   UNK     0      73.868 -13.783   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      75.929 -16.072   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      73.754 -15.958   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   17                                             
CONECT    3    2                                                            
CONECT    4    2    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                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   66                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53   63                                             
CONECT   52   51                                                            
CONECT   53   51   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   53   56                                                  
CONECT   63   51   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   48   67   68                                             
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
Download

3D PDB for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)

COMPND    HMDB0062261
HETATM    1  C1  UNL     1      13.765   2.924  -0.357  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.271   2.841  -0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.791   1.870   0.508  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.121   0.486   0.229  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.661  -0.424   1.254  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.289  -1.845   1.198  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.884  -2.281   1.275  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.941  -1.927   0.178  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.587  -2.576   0.591  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.544  -2.300  -0.426  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.207  -0.885  -0.680  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.692  -0.112   0.477  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.450  -0.629   1.111  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.250  -0.719   0.236  1.00  0.00           C  
HETATM   15  O1  UNL     1       7.368  -1.531  -0.864  1.00  0.00           O  
HETATM   16  C15 UNL     1       6.680   0.625  -0.165  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.492   0.412  -1.038  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.152  -0.719  -1.304  1.00  0.00           O  
HETATM   19  S1  UNL     1       4.557   1.778  -1.701  1.00  0.00           S  
HETATM   20  C17 UNL     1       3.213   1.120  -2.718  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.207   0.364  -1.840  1.00  0.00           C  
HETATM   22  N1  UNL     1       1.646   1.139  -0.913  1.00  0.00           N  
HETATM   23  C19 UNL     1       1.280   1.685   0.051  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.677   1.360   1.359  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.303   2.841  -0.012  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.937   2.396   0.721  1.00  0.00           C  
HETATM   27  N2  UNL     1      -1.465   1.229   0.127  1.00  0.00           N  
HETATM   28  C22 UNL     1      -1.738   0.930  -1.056  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.540   1.810  -2.098  1.00  0.00           O  
HETATM   30  C23 UNL     1      -2.290  -0.405  -1.393  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.390  -0.265  -2.266  1.00  0.00           O  
HETATM   32  C24 UNL     1      -2.828  -1.126  -0.172  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.802  -1.332   0.907  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.156  -2.551  -0.682  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.069  -0.520   0.392  1.00  0.00           C  
HETATM   36  O6  UNL     1      -3.968   0.785   0.814  1.00  0.00           O  
HETATM   37  P1  UNL     1      -5.506   1.242   1.394  1.00  0.00           P  
HETATM   38  O7  UNL     1      -5.316   2.054   2.653  1.00  0.00           O  
HETATM   39  O8  UNL     1      -6.263   2.229   0.239  1.00  0.00           O  
HETATM   40  O9  UNL     1      -6.435  -0.128   1.623  1.00  0.00           O  
HETATM   41  P2  UNL     1      -8.038   0.206   2.027  1.00  0.00           P  
HETATM   42  O10 UNL     1      -8.093   1.385   2.965  1.00  0.00           O  
HETATM   43  O11 UNL     1      -8.700  -1.117   2.873  1.00  0.00           O  
HETATM   44  O12 UNL     1      -8.984   0.555   0.659  1.00  0.00           O  
HETATM   45  C28 UNL     1     -10.065  -0.333   0.584  1.00  0.00           C  
HETATM   46  C29 UNL     1     -10.937  -0.082  -0.600  1.00  0.00           C  
HETATM   47  O13 UNL     1     -11.976  -1.039  -0.545  1.00  0.00           O  
HETATM   48  C30 UNL     1     -12.831  -0.592  -1.533  1.00  0.00           C  
HETATM   49  N3  UNL     1     -14.054  -1.317  -1.654  1.00  0.00           N  
HETATM   50  C31 UNL     1     -14.472  -1.991  -2.735  1.00  0.00           C  
HETATM   51  N4  UNL     1     -15.685  -2.542  -2.452  1.00  0.00           N  
HETATM   52  C32 UNL     1     -16.043  -2.226  -1.205  1.00  0.00           C  
HETATM   53  C33 UNL     1     -17.162  -2.536  -0.465  1.00  0.00           C  
HETATM   54  N5  UNL     1     -18.237  -3.324  -0.948  1.00  0.00           N  
HETATM   55  N6  UNL     1     -17.236  -2.059   0.791  1.00  0.00           N  
HETATM   56  C34 UNL     1     -16.228  -1.295   1.301  1.00  0.00           C  
HETATM   57  N7  UNL     1     -15.144  -1.003   0.562  1.00  0.00           N  
HETATM   58  C35 UNL     1     -14.996  -1.447  -0.713  1.00  0.00           C  
HETATM   59  C36 UNL     1     -13.057   0.850  -1.127  1.00  0.00           C  
HETATM   60  O14 UNL     1     -13.246   1.620  -2.259  1.00  0.00           O  
HETATM   61  C37 UNL     1     -11.737   1.196  -0.461  1.00  0.00           C  
HETATM   62  O15 UNL     1     -11.976   1.384   0.905  1.00  0.00           O  
HETATM   63  P3  UNL     1     -11.450   2.912   1.379  1.00  0.00           P  
HETATM   64  O16 UNL     1     -10.341   3.436   0.531  1.00  0.00           O  
HETATM   65  O17 UNL     1     -10.915   2.867   2.987  1.00  0.00           O  
HETATM   66  O18 UNL     1     -12.724   4.044   1.293  1.00  0.00           O  
HETATM   67  H1  UNL     1      13.272   2.162  -0.989  1.00  0.00           H  
HETATM   68  H2  UNL     1      13.472   2.760   0.698  1.00  0.00           H  
HETATM   69  H3  UNL     1      13.420   3.960  -0.632  1.00  0.00           H  
HETATM   70  H4  UNL     1      15.735   3.820  -0.372  1.00  0.00           H  
HETATM   71  H5  UNL     1      15.468   2.477  -1.541  1.00  0.00           H  
HETATM   72  H6  UNL     1      16.874   1.681   0.444  1.00  0.00           H  
HETATM   73  H7  UNL     1      15.467   2.121   1.523  1.00  0.00           H  
HETATM   74  H8  UNL     1      15.283   0.167  -0.795  1.00  0.00           H  
HETATM   75  H9  UNL     1      14.051   0.705   0.497  1.00  0.00           H  
HETATM   76  H10 UNL     1      16.797  -0.356   1.324  1.00  0.00           H  
HETATM   77  H11 UNL     1      15.343   0.020   2.267  1.00  0.00           H  
HETATM   78  H12 UNL     1      15.738  -2.325   0.266  1.00  0.00           H  
HETATM   79  H13 UNL     1      15.823  -2.408   2.045  1.00  0.00           H  
HETATM   80  H14 UNL     1      13.495  -1.871   2.280  1.00  0.00           H  
HETATM   81  H15 UNL     1      13.814  -3.407   1.495  1.00  0.00           H  
HETATM   82  H16 UNL     1      12.798  -0.908  -0.097  1.00  0.00           H  
HETATM   83  H17 UNL     1      13.242  -2.560  -0.721  1.00  0.00           H  
HETATM   84  H18 UNL     1      11.820  -3.659   0.633  1.00  0.00           H  
HETATM   85  H19 UNL     1      11.390  -2.208   1.596  1.00  0.00           H  
HETATM   86  H20 UNL     1       9.662  -2.939  -0.221  1.00  0.00           H  
HETATM   87  H21 UNL     1      10.941  -2.708  -1.407  1.00  0.00           H  
HETATM   88  H22 UNL     1       9.474  -0.826  -1.509  1.00  0.00           H  
HETATM   89  H23 UNL     1      11.103  -0.330  -1.063  1.00  0.00           H  
HETATM   90  H24 UNL     1      10.444   0.074   1.274  1.00  0.00           H  
HETATM   91  H25 UNL     1       9.444   0.923   0.094  1.00  0.00           H  
HETATM   92  H26 UNL     1       8.570  -1.592   1.646  1.00  0.00           H  
HETATM   93  H27 UNL     1       8.189   0.114   1.925  1.00  0.00           H  
HETATM   94  H28 UNL     1       6.440  -1.193   0.873  1.00  0.00           H  
HETATM   95  H29 UNL     1       7.234  -2.457  -0.611  1.00  0.00           H  
HETATM   96  H30 UNL     1       6.309   1.186   0.725  1.00  0.00           H  
HETATM   97  H31 UNL     1       7.457   1.172  -0.735  1.00  0.00           H  
HETATM   98  H32 UNL     1       2.640   1.907  -3.236  1.00  0.00           H  
HETATM   99  H33 UNL     1       3.666   0.422  -3.447  1.00  0.00           H  
HETATM  100  H34 UNL     1       1.471  -0.072  -2.585  1.00  0.00           H  
HETATM  101  H35 UNL     1       2.766  -0.529  -1.436  1.00  0.00           H  
HETATM  102  H36 UNL     1       1.306   0.551   1.840  1.00  0.00           H  
HETATM  103  H37 UNL     1       0.767   3.713   0.511  1.00  0.00           H  
HETATM  104  H38 UNL     1       0.049   3.064  -1.054  1.00  0.00           H  
HETATM  105  H39 UNL     1      -1.682   3.220   0.773  1.00  0.00           H  
HETATM  106  H40 UNL     1      -0.592   2.190   1.778  1.00  0.00           H  
HETATM  107  H41 UNL     1      -2.243   2.085  -2.765  1.00  0.00           H  
HETATM  108  H42 UNL     1      -1.520  -1.035  -1.870  1.00  0.00           H  
HETATM  109  H43 UNL     1      -3.762   0.670  -2.195  1.00  0.00           H  
HETATM  110  H44 UNL     1      -2.070  -2.282   1.445  1.00  0.00           H  
HETATM  111  H45 UNL     1      -0.784  -1.479   0.508  1.00  0.00           H  
HETATM  112  H46 UNL     1      -1.846  -0.531   1.680  1.00  0.00           H  
HETATM  113  H47 UNL     1      -2.321  -3.239  -0.488  1.00  0.00           H  
HETATM  114  H48 UNL     1      -4.045  -2.955  -0.134  1.00  0.00           H  
HETATM  115  H49 UNL     1      -3.443  -2.513  -1.754  1.00  0.00           H  
HETATM  116  H50 UNL     1      -4.826  -0.520  -0.443  1.00  0.00           H  
HETATM  117  H51 UNL     1      -4.451  -1.111   1.256  1.00  0.00           H  
HETATM  118  H52 UNL     1      -6.949   1.719  -0.265  1.00  0.00           H  
HETATM  119  H53 UNL     1      -8.106  -1.909   2.764  1.00  0.00           H  
HETATM  120  H54 UNL     1     -10.698  -0.123   1.495  1.00  0.00           H  
HETATM  121  H55 UNL     1      -9.753  -1.387   0.685  1.00  0.00           H  
HETATM  122  H56 UNL     1     -10.407  -0.122  -1.571  1.00  0.00           H  
HETATM  123  H57 UNL     1     -12.261  -0.567  -2.493  1.00  0.00           H  
HETATM  124  H58 UNL     1     -13.985  -2.117  -3.690  1.00  0.00           H  
HETATM  125  H59 UNL     1     -18.991  -2.873  -1.503  1.00  0.00           H  
HETATM  126  H60 UNL     1     -18.312  -4.345  -0.772  1.00  0.00           H  
HETATM  127  H61 UNL     1     -16.276  -0.908   2.305  1.00  0.00           H  
HETATM  128  H62 UNL     1     -13.893   0.924  -0.394  1.00  0.00           H  
HETATM  129  H63 UNL     1     -12.396   1.637  -2.749  1.00  0.00           H  
HETATM  130  H64 UNL     1     -11.261   2.068  -0.911  1.00  0.00           H  
HETATM  131  H65 UNL     1     -10.823   3.832   3.271  1.00  0.00           H  
HETATM  132  H66 UNL     1     -13.536   3.625   0.898  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   16   94
CONECT   15   95
CONECT   16   17   96   97
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   98   99
CONECT   21   22  100  101
CONECT   22   23   23
CONECT   23   24   25
CONECT   24  102
CONECT   25   26  103  104
CONECT   26   27  105  106
CONECT   27   28   28
CONECT   28   29   30
CONECT   29  107
CONECT   30   31   32  108
CONECT   31  109
CONECT   32   33   34   35
CONECT   33  110  111  112
CONECT   34  113  114  115
CONECT   35   36  116  117
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  118
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  119
CONECT   44   45
CONECT   45   46  120  121
CONECT   46   47   61  122
CONECT   47   48
CONECT   48   49   59  123
CONECT   49   50   58
CONECT   50   51   51  124
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  125  126
CONECT   55   56   56
CONECT   56   57  127
CONECT   57   58   58
CONECT   59   60   61  128
CONECT   60  129
CONECT   61   62  130
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  131
CONECT   66  132
END
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SMILES for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)

[H][C@](O)(CCCCCCCCCCCCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O
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INCHI for HMDB0062261 (3S-hydroxyhexadecanoyl-CoA)

InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30?,31-,32-,36+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidateGenerator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidateGenerator
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acidGenerator
Chemical FormulaC37H66N7O18P3S
Average Molecular Weight1021.95
Monoisotopic Molecular Weight1021.339790481
IUPAC Name(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CCCCCCCCCCCCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30?,31-,32-,36+/m0/s1
InChI KeyDEHLMTDDPWDRDR-LUWNQMSLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Secondary alcohol
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.14 g/lALOGPS
LogP1.68ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.04ALOGPS
logP1ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area390.84 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity239.21 m³·mol⁻¹ChemAxon
Polarizability100.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-291.78830932474
DeepCCS[M+Na]+265.01430932474
AllCCS[M+H]+294.332859911
AllCCS[M+H-H2O]+294.932859911
AllCCS[M+NH4]+293.732859911
AllCCS[M+Na]+293.532859911
AllCCS[M-H]-300.332859911
AllCCS[M+Na-2H]-306.132859911
AllCCS[M+HCOO]-312.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 10V, Positive-QTOFsplash10-0f79-4907310200-93e43c20af3317a8dfb62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 20V, Positive-QTOFsplash10-0019-1916310000-144687f5fb84e2d0732e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 40V, Positive-QTOFsplash10-000i-2902200000-3cb396a5d09056df00c12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 10V, Negative-QTOFsplash10-0fai-9660232400-83b01eed9b2018b1b7422017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 20V, Negative-QTOFsplash10-001i-5920311000-27924b4e475890dcc30e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-1e9c5c9e4152e99d6fb12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 10V, Negative-QTOFsplash10-00di-9000000000-9f3008760a17c94275552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 20V, Negative-QTOFsplash10-0umi-9100102310-5318847f1ea823401cf12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 40V, Negative-QTOFsplash10-0171-9100300307-4a17bca78170731b1c592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 10V, Positive-QTOFsplash10-0fk9-9000000002-c61af58bf2acf0845e902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 20V, Positive-QTOFsplash10-0209-2000000179-e4074ea12584374ffef22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3S-hydroxyhexadecanoyl-CoA 40V, Positive-QTOFsplash10-014i-0001590000-605b9c50729d9833cdf82021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061160
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.