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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

enzymes (6) Show 6 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:49:56 UTC

Update Date

2021-09-14 15:45:34 UTC

HMDB ID

HMDB0003942

Secondary Accession Numbers

HMDB03942

Metabolite Identification

Common Name

(S)-Hydroxyhexanoyl-CoA

Description

(S)-Hydroxyhexanoyl-CoA is an intermediate in fatty acid metabolism, being the substrate of the enzymes beta-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.211) and 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35). (S)-Hydroxyhexanoyl-CoA is also an intermediate in fatty acid elongation in mitochondria, the substrate of the enzymes enoyl-CoA hydratase (EC 4.2.1.17) and long-chain-enoyl-CoA hydratase (EC 4.2.1.74) (KEGG).

Structure

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

ChEBI
  Mrv1652305151822572D          

 56 58  0  0  1  0            999 V2000
   31.5016  -15.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.8342  -15.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2467  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1667  -15.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4217  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7316  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7559  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0414  -20.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6125  -20.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -18.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -17.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6408  -17.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -17.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7843  -16.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6573  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -16.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4823  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -16.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6408  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1487  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3821  -15.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1117  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7617  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.1362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2862  -15.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6218  -14.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6138  -15.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4423  -14.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6139  -17.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2132  -19.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6421  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -20.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0711  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7856  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5000  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0427  -15.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 47  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 56  1  0  0  0  0
M  END

HMDB0003942
     RDKit          3D
(S)-Hydroxyhexanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   10.8964   -2.4455   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712   -2.3606   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -2.9158   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -2.1431   -2.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4807   -2.2895   -3.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -0.6694   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199   -0.2834   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -1.0948    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    1.4175   -0.0360 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162    1.8166    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.7460    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    2.1269    2.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.1714    3.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    1.8772    2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    2.5539    4.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    3.3017    4.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    2.8642    4.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    2.7194    3.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.9876    2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    2.2278    3.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8883    2.3243    4.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.8142    2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.0771    3.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.5132    2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.4608    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.6732    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.2247   -0.2180 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5322   -1.1437   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    1.3665   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.2204   -1.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.3502   -2.0259 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5570   -1.7214   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.4299   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.4263   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -1.6908   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.7390   -2.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4927   -2.0122   -1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915   -1.2303   -2.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5826   -1.1493   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958   -2.2026   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1209   -1.7637    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.4507    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4651    0.4651    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4782    0.1053    2.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0521    1.7625    1.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1001    2.1550    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    1.2384   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359   -0.0684   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    0.0937   -2.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6626    1.0404   -2.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.3680   -3.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0572   -0.5849   -4.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    0.2605   -5.6371 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6918   -0.2612   -5.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -0.0819   -7.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.9116   -5.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -3.3381   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141   -2.4540   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -1.5505   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   -2.9079   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -1.2787   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -3.9527   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -3.0086   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.5151   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -2.3075   -4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -0.1989   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -0.2037   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.8656    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    1.1274    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.7102    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.4439    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    2.3674    3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    3.1304    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    1.5701    5.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    4.3771    4.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    3.6683    5.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    2.5523    5.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.9494    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5845    4.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.1056    4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.0792    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.4078    3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -0.2809    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    1.4184    3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.1486    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    1.0671    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.6063    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.5506   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -3.2601   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -2.6175   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.8324   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -2.5326   -3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -1.6677   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271   -3.2199   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3875    0.2725    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3723   -0.3537    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    3.1872    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594    0.4251   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.8709   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.3085   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    0.0257   -7.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    2.2906   -5.1999 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  6
  5 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 55101  1  0
 56102  1  0
M  END

ChEBI
  Mrv1652305151822572D          

 56 58  0  0  1  0            999 V2000
   31.5016  -15.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.8342  -15.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2467  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1667  -15.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4217  -16.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7316  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7559  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0414  -20.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6125  -20.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -18.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -17.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6408  -17.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -17.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7843  -16.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6573  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698  -16.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4823  -15.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553  -16.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6408  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1487  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7987  -16.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -15.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -17.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737  -16.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3821  -15.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -17.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1117  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7617  -18.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.1362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367  -18.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2862  -15.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6218  -14.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6138  -15.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8994  -16.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4423  -14.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6139  -17.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3283  -16.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2132  -19.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9277  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6421  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -21.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3566  -20.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0711  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7856  -20.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5000  -19.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0427  -15.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 47  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003942

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1

> <INCHI_KEY>
VAAHKRMGOFIORX-IKTBLOROSA-N

> <FORMULA>
C27H46N7O18P3S

> <MOLECULAR_WEIGHT>
881.68

> <EXACT_MASS>
881.183289837

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.9229882958216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-4.816559161484992

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.885963887863011

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191119137286842

> <JCHEM_PKA_STRONGEST_BASIC>
6.417078595605377

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
193.1968000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxyhexanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003942
     RDKit          3D
(S)-Hydroxyhexanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   10.8964   -2.4455   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712   -2.3606   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -2.9158   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -2.1431   -2.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4807   -2.2895   -3.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -0.6694   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199   -0.2834   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -1.0948    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    1.4175   -0.0360 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162    1.8166    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.7460    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    2.1269    2.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.1714    3.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    1.8772    2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    2.5539    4.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    3.3017    4.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    2.8642    4.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    2.7194    3.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.9876    2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    2.2278    3.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8883    2.3243    4.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.8142    2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.0771    3.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.5132    2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.4608    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.6732    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.2247   -0.2180 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5322   -1.1437   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    1.3665   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.2204   -1.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.3502   -2.0259 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5570   -1.7214   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.4299   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.4263   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -1.6908   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.7390   -2.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4927   -2.0122   -1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915   -1.2303   -2.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5826   -1.1493   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958   -2.2026   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1209   -1.7637    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.4507    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4651    0.4651    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4782    0.1053    2.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0521    1.7625    1.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1001    2.1550    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    1.2384   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359   -0.0684   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    0.0937   -2.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6626    1.0404   -2.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.3680   -3.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0572   -0.5849   -4.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    0.2605   -5.6371 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6918   -0.2612   -5.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -0.0819   -7.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.9116   -5.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -3.3381   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141   -2.4540   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -1.5505   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   -2.9079   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -1.2787   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -3.9527   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -3.0086   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.5151   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -2.3075   -4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -0.1989   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -0.2037   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.8656    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    1.1274    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.7102    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.4439    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    2.3674    3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    3.1304    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    1.5701    5.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    4.3771    4.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    3.6683    5.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    2.5523    5.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.9494    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5845    4.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.1056    4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.0792    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.4078    3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -0.2809    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    1.4184    3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.1486    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    1.0671    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.6063    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.5506   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -3.2601   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -2.6175   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.8324   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -2.5326   -3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -1.6677   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271   -3.2199   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3875    0.2725    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3723   -0.3537    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    3.1872    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594    0.4251   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.8709   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.3085   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    0.0257   -7.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    2.2906   -5.1999 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 17 18  1  0
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 31 33  1  0
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 34 35  1  0
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 49 51  1  0
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  4 64  1  6
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 35 90  1  0
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 36 92  1  6
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 44 95  1  0
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 46 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 55101  1  0
 56102  1  0
M  END

HEADER    PROTEIN                                 15-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-18         0                                  
HETATM    1  C   UNK     0      58.803 -29.604   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      57.557 -28.699   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      58.327 -31.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      56.311 -29.604   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      56.787 -31.068   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      59.232 -32.314   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      46.211 -37.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.598 -37.917   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      44.877 -37.917   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      43.544 -37.147   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      42.210 -37.917   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      44.930 -34.837   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.544 -35.607   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      44.930 -33.297   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      42.263 -33.297   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      43.597 -32.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.264 -30.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.160 -28.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.930 -30.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.700 -28.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.597 -30.987   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      42.263 -30.217   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      47.598 -30.217   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      50.678 -30.217   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      53.758 -30.217   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      49.138 -28.677   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      49.138 -31.757   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      52.218 -28.677   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      52.218 -31.757   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      49.138 -30.217   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      52.218 -30.217   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      54.847 -29.128   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      55.882 -32.314   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      54.342 -33.854   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      57.422 -33.854   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      55.882 -33.854   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      55.882 -35.394   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      60.268 -29.128   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      61.412 -30.158   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.894 -27.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.746 -29.388   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      61.412 -31.698   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      62.426 -27.882   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      64.079 -30.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      62.746 -32.468   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      64.079 -31.698   0.000  0.00  0.00           N+0
HETATM   47  S   UNK     0      48.931 -37.147   0.000  0.00  0.00           S+0
HETATM   48  O   UNK     0      50.265 -39.457   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      50.265 -37.917   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      51.599 -37.147   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      52.932 -39.457   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      52.932 -37.917   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      54.266 -37.147   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      55.600 -37.917   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.933 -37.147   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      65.413 -29.388   0.000  0.00  0.00           N+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   47                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   56                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47    8   49                                                       
CONECT   48   49                                                            
CONECT   49   47   48   50                                                  
CONECT   50   49   52                                                       
CONECT   51   52                                                            
CONECT   52   50   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   44                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0003942
HETATM    1  C1  UNL     1      10.896  -2.446  -2.598  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.271  -2.361  -1.244  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.858  -2.916  -1.198  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.970  -2.143  -2.146  1.00  0.00           C  
HETATM    5  O1  UNL     1       8.481  -2.290  -3.442  1.00  0.00           O  
HETATM    6  C5  UNL     1       7.985  -0.669  -1.858  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.520  -0.283  -0.518  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.057  -1.095   0.245  1.00  0.00           O  
HETATM    9  S1  UNL     1       7.657   1.418  -0.036  1.00  0.00           S  
HETATM   10  C7  UNL     1       7.016   1.817   1.572  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.528   1.746   1.627  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.034   2.127   2.928  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.616   2.171   3.174  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.894   1.877   2.217  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.165   2.554   4.481  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.947   3.302   4.739  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.668   2.864   4.390  1.00  0.00           N  
HETATM   18  C12 UNL     1      -0.005   2.719   3.157  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.491   2.988   2.034  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.411   2.228   3.146  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.888   2.324   4.502  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.580   0.814   2.782  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.847  -0.077   3.794  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.094   0.513   2.852  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.069   0.461   1.402  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.272   0.673   1.259  1.00  0.00           O  
HETATM   27  P1  UNL     1       0.868   0.225  -0.218  1.00  0.00           P  
HETATM   28  O7  UNL     1       1.532  -1.144  -0.084  1.00  0.00           O  
HETATM   29  O8  UNL     1       2.055   1.367  -0.688  1.00  0.00           O  
HETATM   30  O9  UNL     1      -0.287   0.220  -1.420  1.00  0.00           O  
HETATM   31  P2  UNL     1      -0.571  -1.350  -2.026  1.00  0.00           P  
HETATM   32  O10 UNL     1       0.557  -1.721  -2.954  1.00  0.00           O  
HETATM   33  O11 UNL     1      -0.536  -2.430  -0.723  1.00  0.00           O  
HETATM   34  O12 UNL     1      -2.081  -1.426  -2.737  1.00  0.00           O  
HETATM   35  C18 UNL     1      -3.113  -1.691  -1.840  1.00  0.00           C  
HETATM   36  C19 UNL     1      -4.445  -1.739  -2.582  1.00  0.00           C  
HETATM   37  O13 UNL     1      -5.493  -2.012  -1.754  1.00  0.00           O  
HETATM   38  C20 UNL     1      -6.591  -1.230  -2.152  1.00  0.00           C  
HETATM   39  N3  UNL     1      -7.583  -1.149  -1.106  1.00  0.00           N  
HETATM   40  C21 UNL     1      -8.296  -2.203  -0.677  1.00  0.00           C  
HETATM   41  N4  UNL     1      -9.121  -1.764   0.302  1.00  0.00           N  
HETATM   42  C22 UNL     1      -8.912  -0.451   0.469  1.00  0.00           C  
HETATM   43  C23 UNL     1      -9.465   0.465   1.308  1.00  0.00           C  
HETATM   44  N5  UNL     1     -10.478   0.105   2.245  1.00  0.00           N  
HETATM   45  N6  UNL     1      -9.052   1.763   1.261  1.00  0.00           N  
HETATM   46  C24 UNL     1      -8.100   2.155   0.394  1.00  0.00           C  
HETATM   47  N7  UNL     1      -7.563   1.238  -0.429  1.00  0.00           N  
HETATM   48  C25 UNL     1      -7.936  -0.068  -0.426  1.00  0.00           C  
HETATM   49  C26 UNL     1      -5.884   0.094  -2.359  1.00  0.00           C  
HETATM   50  O14 UNL     1      -6.663   1.040  -2.978  1.00  0.00           O  
HETATM   51  C27 UNL     1      -4.711  -0.368  -3.209  1.00  0.00           C  
HETATM   52  O15 UNL     1      -5.057  -0.585  -4.525  1.00  0.00           O  
HETATM   53  P3  UNL     1      -4.115   0.260  -5.637  1.00  0.00           P  
HETATM   54  O16 UNL     1      -2.692  -0.261  -5.524  1.00  0.00           O  
HETATM   55  O17 UNL     1      -4.637  -0.082  -7.191  1.00  0.00           O  
HETATM   56  O18 UNL     1      -4.054   1.912  -5.314  1.00  0.00           O  
HETATM   57  H1  UNL     1      10.576  -3.338  -3.174  1.00  0.00           H  
HETATM   58  H2  UNL     1      12.014  -2.454  -2.459  1.00  0.00           H  
HETATM   59  H3  UNL     1      10.662  -1.550  -3.241  1.00  0.00           H  
HETATM   60  H4  UNL     1      10.901  -2.908  -0.519  1.00  0.00           H  
HETATM   61  H5  UNL     1      10.283  -1.279  -0.963  1.00  0.00           H  
HETATM   62  H6  UNL     1       8.935  -3.953  -1.627  1.00  0.00           H  
HETATM   63  H7  UNL     1       8.475  -3.009  -0.187  1.00  0.00           H  
HETATM   64  H8  UNL     1       6.954  -2.515  -2.111  1.00  0.00           H  
HETATM   65  H9  UNL     1       7.746  -2.308  -4.096  1.00  0.00           H  
HETATM   66  H10 UNL     1       7.283  -0.199  -2.611  1.00  0.00           H  
HETATM   67  H11 UNL     1       8.984  -0.204  -2.108  1.00  0.00           H  
HETATM   68  H12 UNL     1       7.322   2.866   1.817  1.00  0.00           H  
HETATM   69  H13 UNL     1       7.490   1.127   2.323  1.00  0.00           H  
HETATM   70  H14 UNL     1       5.194   0.710   1.404  1.00  0.00           H  
HETATM   71  H15 UNL     1       5.100   2.444   0.876  1.00  0.00           H  
HETATM   72  H16 UNL     1       5.692   2.367   3.682  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.027   3.130   5.018  1.00  0.00           H  
HETATM   74  H18 UNL     1       3.138   1.570   5.124  1.00  0.00           H  
HETATM   75  H19 UNL     1       2.063   4.377   4.246  1.00  0.00           H  
HETATM   76  H20 UNL     1       1.942   3.668   5.846  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.042   2.552   5.245  1.00  0.00           H  
HETATM   78  H22 UNL     1      -2.060   2.949   2.576  1.00  0.00           H  
HETATM   79  H23 UNL     1      -2.501   1.585   4.671  1.00  0.00           H  
HETATM   80  H24 UNL     1      -1.377  -0.106   4.757  1.00  0.00           H  
HETATM   81  H25 UNL     1      -0.622  -1.079   3.374  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.155   0.408   3.995  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.275  -0.281   3.604  1.00  0.00           H  
HETATM   84  H28 UNL     1      -3.681   1.418   3.047  1.00  0.00           H  
HETATM   85  H29 UNL     1      -3.389   0.149   1.823  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.611   1.067   0.623  1.00  0.00           H  
HETATM   87  H31 UNL     1      -1.352  -0.606   1.163  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.003   1.551  -1.654  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.027  -3.260  -0.902  1.00  0.00           H  
HETATM   90  H34 UNL     1      -2.926  -2.618  -1.295  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.107  -0.832  -1.108  1.00  0.00           H  
HETATM   92  H36 UNL     1      -4.351  -2.533  -3.344  1.00  0.00           H  
HETATM   93  H37 UNL     1      -6.966  -1.668  -3.073  1.00  0.00           H  
HETATM   94  H38 UNL     1      -8.227  -3.220  -1.040  1.00  0.00           H  
HETATM   95  H39 UNL     1     -10.387   0.273   3.266  1.00  0.00           H  
HETATM   96  H40 UNL     1     -11.372  -0.354   1.922  1.00  0.00           H  
HETATM   97  H41 UNL     1      -7.773   3.187   0.360  1.00  0.00           H  
HETATM   98  H42 UNL     1      -5.459   0.425  -1.397  1.00  0.00           H  
HETATM   99  H43 UNL     1      -6.088   1.871  -3.022  1.00  0.00           H  
HETATM  100  H44 UNL     1      -3.855   0.309  -3.056  1.00  0.00           H  
HETATM  101  H45 UNL     1      -5.638   0.026  -7.263  1.00  0.00           H  
HETATM  102  H46 UNL     1      -4.944   2.291  -5.200  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5    6   64
CONECT    5   65
CONECT    6    7   66   67
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72
CONECT   13   14   14   15
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   77
CONECT   18   19   19   20
CONECT   20   21   22   78
CONECT   21   79
CONECT   22   23   24   25
CONECT   23   80   81   82
CONECT   24   83   84   85
CONECT   25   26   86   87
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   88
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   89
CONECT   34   35
CONECT   35   36   90   91
CONECT   36   37   51   92
CONECT   37   38
CONECT   38   39   49   93
CONECT   39   40   48
CONECT   40   41   41   94
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   95   96
CONECT   45   46   46
CONECT   46   47   97
CONECT   47   48   48
CONECT   49   50   51   98
CONECT   50   99
CONECT   51   52  100
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  101
CONECT   56  102
END

HMDB0003942
     RDKit          3D
(S)-Hydroxyhexanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   10.8964   -2.4455   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712   -2.3606   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -2.9158   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -2.1431   -2.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4807   -2.2895   -3.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -0.6694   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199   -0.2834   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -1.0948    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    1.4175   -0.0360 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162    1.8166    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.7460    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    2.1269    2.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.1714    3.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    1.8772    2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    2.5539    4.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    3.3017    4.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    2.8642    4.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    2.7194    3.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.9876    2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    2.2278    3.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8883    2.3243    4.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.8142    2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.0771    3.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.5132    2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.4608    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.6732    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.2247   -0.2180 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5322   -1.1437   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    1.3665   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.2204   -1.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -1.3502   -2.0259 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5570   -1.7214   -2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.4299   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.4263   -2.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -1.6908   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -1.7390   -2.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4927   -2.0122   -1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915   -1.2303   -2.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5826   -1.1493   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958   -2.2026   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1209   -1.7637    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.4507    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4651    0.4651    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4782    0.1053    2.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0521    1.7625    1.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1001    2.1550    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    1.2384   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359   -0.0684   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    0.0937   -2.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6626    1.0404   -2.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113   -0.3680   -3.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0572   -0.5849   -4.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    0.2605   -5.6371 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6918   -0.2612   -5.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -0.0819   -7.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.9116   -5.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -3.3381   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141   -2.4540   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -1.5505   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   -2.9079   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -1.2787   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -3.9527   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -3.0086   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.5151   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -2.3075   -4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -0.1989   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -0.2037   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.8656    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    1.1274    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.7102    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.4439    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    2.3674    3.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    3.1304    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    1.5701    5.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    4.3771    4.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    3.6683    5.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    2.5523    5.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.9494    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5845    4.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.1056    4.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.0792    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.4078    3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -0.2809    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    1.4184    3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.1486    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    1.0671    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -0.6063    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.5506   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -3.2601   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -2.6175   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.8324   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -2.5326   -3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -1.6677   -3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2271   -3.2199   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3875    0.2725    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3723   -0.3537    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    3.1872    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594    0.4251   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    1.8709   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.3085   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    0.0257   -7.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    2.2906   -5.1999 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  6
  5 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  1
 50 99  1  0
 51100  1  6
 55101  1  0
 56102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-3-Hydroxycaproyl-CoA	ChEBI
(S)-3-Hydroxycaproyl-coenzyme A	ChEBI
3-Hydroxyhexanoyl-coenzyme A	ChEBI
(S)-3-Hydroxyhexanoyl-CoA	Kegg
(S)-Hydroxyhexanoyl-CoA	ChEBI

Chemical Formula

C₂₇H₄₆N₇O₁₈P₃S

Average Molecular Weight

881.68

Monoisotopic Molecular Weight

881.183289837

IUPAC Name

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

Traditional Name

(S)-hydroxyhexanoyl-coa

CAS Registry Number

79171-47-4

SMILES

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

InChI Identifier

InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1

InChI Key

VAAHKRMGOFIORX-IKTBLOROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

(S)-3-hydroxyacyl 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

hydroxy fatty acyl-CoA (CHEBI:28276 )

Ontology

Physiological effect

Adverse health effect

Genetic disorder

Inborn errors of metabolism

Ethylmalonic encephalopathy

Disposition

Biological location

Cellular substructure

Extracellular

Ingestion

Process

Naturally occurring process

Fatty acid metabolism

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.019	Not Available

Experimental Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.71 g/L	ALOGPS
logP	10^(-0.28) g/L	ALOGPS
logP	10^(-4.8) g/L	ChemAxon
logS	10^(-2.4) g/L	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	193.2 m³·mol⁻¹	ChemAxon
Polarizability	79.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Spectral Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 10V, Positive-QTOF	splash10-000i-1912000130-9d32f1a7db66966548f9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 20V, Positive-QTOF	splash10-000i-0913000000-325a72f7e906068360b8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-391d16b13e4ae8bf53de	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 10V, Negative-QTOF	splash10-001i-5911140350-4d35b969b1c6af839051	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 20V, Negative-QTOF	splash10-001i-3910110010-ec218967cee87cdd7488	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 40V, Negative-QTOF	splash10-057i-4900100000-f4b7577fa42ccd3e2dee	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 10V, Positive-QTOF	splash10-03e9-0000000090-b8add5209e54d6b6e866	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 20V, Positive-QTOF	splash10-01pa-0500000290-e534ff3e17b57c33f0eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 40V, Positive-QTOF	splash10-004i-0029000000-3ad72154a1670e7077a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 10V, Negative-QTOF	splash10-001i-0000000090-22f1eaad51934a88d28c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 20V, Negative-QTOF	splash10-00p0-7800102890-d08bf7452876ed8a38d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyhexanoyl-CoA 40V, Negative-QTOF	splash10-002o-9302601610-9537bb62a975804266fc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty acid Metabolism
Fatty Acid Elongation In Mitochondria
Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty Acids		Not Available
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		Not Available
Ethylmalonic Encephalopathy		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030163

KNApSAcK ID

Not Available

Chemspider ID

10140154

KEGG Compound ID

C05268

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966160

PDB ID

Not Available

ChEBI ID

28276

Food Biomarker Ontology

Not Available

VMH ID

HC01407

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Tamvakopoulos, Constantine S.; Anderson, Vernon E. Detection of acyl-coenzyme A thioester intermediates of fatty acid b-oxidation as the N-acylglycines by negative-ion chemical ionization gas chromatography mass spectrometry. Anal Biochem. 1992 Feb 1;200(2):381-7. Pubmed: 1632504

Material Safety Data Sheet (MSDS)

Not Available

General References

Dalluge JJ, Gort S, Hobson R, Selifonova O, Amore F, Gokarn R: Separation and identification of organic acid-coenzyme A thioesters using liquid chromatography/electrospray ionization-mass spectrometry. Anal Bioanal Chem. 2002 Nov;374(5):835-40. Epub 2002 Oct 8. [PubMed:12434239 ]
Klees AG, Linder D, Buckel W: 2-Hydroxyglutaryl-CoA dehydratase from Fusobacterium nucleatum (subsp. nucleatum): an iron-sulfur flavoprotein. Arch Microbiol. 1992;158(4):294-301. [PubMed:1417419 ]
Kim J, Hetzel M, Boiangiu CD, Buckel W: Dehydration of (R)-2-hydroxyacyl-CoA to enoyl-CoA in the fermentation of alpha-amino acids by anaerobic bacteria. FEMS Microbiol Rev. 2004 Oct;28(4):455-68. [PubMed:15374661 ]
Hofmeister AE, Buckel W: (R)-lactyl-CoA dehydratase from Clostridium propionicum. Stereochemistry of the dehydration of (R)-2-hydroxybutyryl-CoA to crotonyl-CoA. Eur J Biochem. 1992 Jun 1;206(2):547-52. [PubMed:1597194 ]
Kuchta RD, Hanson GR, Holmquist B, Abeles RH: Fe-S centers in lactyl-CoA dehydratase. Biochemistry. 1986 Nov 18;25(23):7301-7. [PubMed:3026450 ]
Kuchta RD, Abeles RH: Lactate reduction in Clostridium propionicum. Purification and properties of lactyl-CoA dehydratase. J Biol Chem. 1985 Oct 25;260(24):13181-9. [PubMed:4055736 ]
Sokatch JR: Alanine and aspartate formation during growth on valine-C14 by Pseudomonas aeruginosa. J Bacteriol. 1966 Jul;92(1):72-5. [PubMed:4957438 ]
Megraw RE, Reeves HC, Ajl SJ: Formation of lactyl-coenzyme A and pyruvyl-coenzyme A from lactic acid by Escherichia coli. J Bacteriol. 1965 Oct;90(4):984-8. [PubMed:5321404 ]

Enzymes

Enzyme Details

1. 3-hydroxyacyl-CoA dehydrogenase type-2

General function:: Involved in oxidoreductase activity
Specific function:: Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:: HSD17B10
Uniprot ID:: Q99714
Molecular weight:: 25983.695

Enzyme Details

2. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

(S)-Hydroxyhexanoyl-CoA + NAD → 3-Oxohexanoyl-CoA + NADH + Hydrogen Ion	details
(S)-Hydroxyhexanoyl-CoA → trans-2-Hexenoyl-CoA + Water	details

Enzyme Details

3. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

(S)-Hydroxyhexanoyl-CoA + NAD → 3-Oxohexanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

4. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

(S)-Hydroxyhexanoyl-CoA → trans-2-Hexenoyl-CoA + Water	details

Enzyme Details

5. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

(S)-Hydroxyhexanoyl-CoA + NAD → 3-Oxohexanoyl-CoA + NADH + Hydrogen Ion	details
(S)-Hydroxyhexanoyl-CoA → trans-2-Hexenoyl-CoA + Water	details

Enzyme Details

6. Peroxisomal multifunctional enzyme type 2

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:: HSD17B4
Uniprot ID:: P51659
Molecular weight:: 79685.715

Showing metabocard for (S)-Hydroxyhexanoyl-CoA (HMDB0003942)

MOL for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

3D MOL for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

3D SDF for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

3D-SDF for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

PDB for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

3D PDB for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

SMILES for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

INCHI for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

Structure for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

3D Structure for HMDB0003942 ((S)-Hydroxyhexanoyl-CoA)

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions