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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:20:06 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013115

Secondary Accession Numbers

HMDB13115

Metabolite Identification

Common Name

Valproyl-CoA

Description

Valproyl-CoA, a valproate metabolite previously identified in liver, may accumulate in brain as a result of normal fatty acid turnover processes. Valproyl CoA could contribute to valproate's antiepileptic activity by stimulating Na+, K+-ATPase activity when brain ATP concentration is low. Valproyl-CoA and to a much lesser extent 3-keto-valproyl-CoA are the main metabolites of VPA in mitochondria.

Structure

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


  Mrv0541 02251208172D          

 57 59  0  0  1  0            999 V2000
   10.0653  -11.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147  -13.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792  -13.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587  -13.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231  -14.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026  -14.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641  -14.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285  -15.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1845  -14.4128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4532  -13.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6248  -14.0527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0053  -12.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5927  -11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3784  -14.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2922  -15.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7858  -12.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6995  -12.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0727  -14.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4852  -15.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0053  -11.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303  -12.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9053  -15.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303  -11.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1497  -16.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2428  -11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3292  -16.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0929  -13.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5927  -10.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -16.5678    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9268  -16.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5408  -16.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5622  -17.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9936  -16.9739    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6581  -17.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7473  -17.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399  -16.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375  -17.8138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0170  -17.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238  -18.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7513  -16.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695  -15.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4900  -14.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749  -15.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7954  -15.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2803  -16.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1008  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5857  -16.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062  -16.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912  -17.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7117  -17.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321  -17.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6254  -16.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979  -18.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5556  -18.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7418  -15.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309  -14.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 11  1  0  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 12  1  0  0  0  0
 14 13  2  0  0  0  0
 22 13  1  0  0  0  0
 21 14  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 15 28  1  6  0  0  0
 16 23  1  6  0  0  0
 20 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 25  1  1  0  0  0
 29 21  1  0  0  0  0
 24 21  2  0  0  0  0
 26 22  2  0  0  0  0
 30 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 34 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
 52 39  1  0  0  0  0
 43 42  1  0  0  0  0
 10 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 57 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 56 49  2  0  0  0  0
 51 50  1  0  0  0  0
 55 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
 54 51  1  0  0  0  0
M  END

HMDB0013115
     RDKit          3D
Valproyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   13.4452    0.4656   -2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544    0.4979   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168   -0.8798   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2779   -0.9823    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7697   -0.1854    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -0.6807    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -2.1281    2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -0.5583    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903   -1.4000    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167    1.1443    0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    1.3848   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    0.7167   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.9354   -1.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.5140   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.1075   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    0.8097   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    0.2561   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.5286   -0.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    0.0633   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.6019   -2.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    0.3185   -2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.0541   -3.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.5802   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1834   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -1.9956   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -0.4620   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.2984    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.1997    2.1522 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9865   -1.6677    2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -2.3143    2.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    0.3505    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    1.0506    2.4602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6960    1.2886    3.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323    2.5942    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    0.1543    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609   -0.3239    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229   -1.1178    1.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1372   -1.6562    1.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596   -1.7755    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2098   -0.8535    1.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2966   -0.1701    2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4224    0.5860    2.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0704    0.3921    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2444    0.8875    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0707    1.8080    1.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6359    0.4869   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8829   -0.3956   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7388   -0.8712   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3168   -0.5000    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594   -1.2986   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0642   -2.3857   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -0.3009    0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7315    0.0489   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    1.7147   -1.1585 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0964    1.9644   -2.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    2.6675   -0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4568    2.2131   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2951   -0.4961   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4925    0.5710   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    1.3468   -2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152    0.9081   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8627    1.2028   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533   -1.4720   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1613   -1.4038   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2725   -2.0529    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0570   -0.3586    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167    0.8910    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   -0.0712    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9044   -0.5095    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   -2.3460    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3465   -2.8187    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -2.3490    3.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.8973    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    2.4678   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -0.3951   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    1.0464   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    1.4545   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    0.3741   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    1.9068   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -0.8564   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601    0.6269    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    1.0982   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.3567   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.5504   -4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.6584   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -0.5995   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    0.9145   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -2.4866   -2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -1.9886   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.6055   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.8866    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.5600    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -2.6780    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.4219    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    0.4862    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -1.0071    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117   -1.9599    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5505   -2.8155    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5981   -0.1877    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9956    1.5225    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7457    2.7818    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2583   -0.6814   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119   -0.8008   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734   -2.1909   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1864    0.5413    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    3.0683    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 45101  1  0
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 50103  1  6
 51104  1  0
 52105  1  1
 56106  1  0
 57107  1  0
M  END


  Mrv0541 02251208172D          

 57 59  0  0  1  0            999 V2000
   10.0653  -11.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147  -13.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792  -13.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587  -13.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231  -14.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026  -14.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641  -14.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285  -15.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1845  -14.4128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4532  -13.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6248  -14.0527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.7858  -12.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6995  -12.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8303  -11.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1497  -16.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2428  -11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3292  -16.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5927  -10.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -16.5678    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9268  -16.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5408  -16.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5622  -17.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6581  -17.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7473  -17.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399  -16.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375  -17.8138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7513  -16.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695  -15.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4900  -14.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749  -15.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7954  -15.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2803  -16.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1008  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5857  -16.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062  -16.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912  -17.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7117  -17.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321  -17.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6254  -16.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979  -18.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5556  -18.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7418  -15.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309  -14.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 11  1  0  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 12  1  0  0  0  0
 14 13  2  0  0  0  0
 22 13  1  0  0  0  0
 21 14  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 15 28  1  6  0  0  0
 16 23  1  6  0  0  0
 20 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 25  1  1  0  0  0
 29 21  1  0  0  0  0
 24 21  2  0  0  0  0
 26 22  2  0  0  0  0
 30 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 34 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
 52 39  1  0  0  0  0
 43 42  1  0  0  0  0
 10 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 57 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 56 49  2  0  0  0  0
 51 50  1  0  0  0  0
 55 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
 54 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013115

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)C(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/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1

> <INCHI_KEY>
UCIOSJWVYJWBEO-XJJJFWNASA-N

> <FORMULA>
C29H50N7O17P3S

> <MOLECULAR_WEIGHT>
893.73

> <EXACT_MASS>
893.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
82.70265219207911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-3.95341408463302

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
199.8134000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-propylpentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013115
     RDKit          3D
Valproyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   13.4452    0.4656   -2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544    0.4979   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168   -0.8798   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2779   -0.9823    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7697   -0.1854    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -0.6807    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -2.1281    2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -0.5583    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903   -1.4000    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167    1.1443    0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    1.3848   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    0.7167   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.9354   -1.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.5140   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.1075   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    0.8097   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    0.2561   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.5286   -0.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    0.0633   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.6019   -2.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    0.3185   -2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.0541   -3.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.5802   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1834   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -1.9956   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -0.4620   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.2984    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.1997    2.1522 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9865   -1.6677    2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -2.3143    2.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    0.3505    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    1.0506    2.4602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6960    1.2886    3.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323    2.5942    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    0.1543    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609   -0.3239    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229   -1.1178    1.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1372   -1.6562    1.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596   -1.7755    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2098   -0.8535    1.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2966   -0.1701    2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4224    0.5860    2.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0704    0.3921    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2444    0.8875    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0707    1.8080    1.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6359    0.4869   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8829   -0.3956   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7388   -0.8712   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3168   -0.5000    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594   -1.2986   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0642   -2.3857   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -0.3009    0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7315    0.0489   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    1.7147   -1.1585 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0964    1.9644   -2.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    2.6675   -0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4568    2.2131   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2951   -0.4961   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4925    0.5710   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    1.3468   -2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152    0.9081   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8627    1.2028   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533   -1.4720   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1613   -1.4038   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0570   -0.3586    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3465   -2.8187    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -2.3490    3.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5532    2.4678   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -0.3951   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    1.0464   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3496    0.5504   -4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2478   -0.5995   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0247   -2.6055   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5981   -0.1877    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9956    1.5225    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0372    3.0683    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039    2.6337    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      18.789 -21.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.162 -23.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.067 -24.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.441 -25.819   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.910 -25.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.283 -27.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.752 -27.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.346 -27.065   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.720 -28.472   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      20.878 -26.904   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0      41.913 -24.725   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      42.233 -26.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.943 -23.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.173 -22.247   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.640 -26.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.479 -28.390   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      40.667 -22.567   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      40.506 -24.099   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.202 -27.376   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      41.972 -28.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.943 -20.913   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      44.483 -23.581   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      44.623 -29.420   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      44.483 -20.913   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      41.346 -30.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.253 -22.247   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      39.815 -30.278   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.973 -26.088   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      42.173 -19.580   0.000  0.00  0.00           N+0
HETATM   30  P   UNK     0      44.303 -30.927   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      42.797 -30.606   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      45.809 -31.247   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      43.983 -32.433   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      39.188 -31.685   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      38.562 -33.091   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      40.595 -32.311   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      37.781 -31.058   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      37.030 -33.252   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      35.498 -33.414   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      37.191 -34.784   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      36.869 -31.721   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.783 -28.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.315 -27.989   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      24.220 -29.235   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      25.751 -29.074   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.657 -30.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.188 -30.159   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      29.093 -31.405   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      30.625 -31.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.530 -32.489   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.062 -32.328   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.593 -32.168   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.901 -30.797   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.223 -33.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      30.904 -33.896   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      31.251 -29.837   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      26.378 -27.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   42                                                       
CONECT   11   12   13   18                                                  
CONECT   12   11   15   19                                                  
CONECT   13   11   14   22                                                  
CONECT   14   13   21   17                                                  
CONECT   15   12   16   28                                                  
CONECT   16   15   23   20                                                  
CONECT   17   14   18                                                       
CONECT   18   11   17                                                       
CONECT   19   12   20                                                       
CONECT   20   16   19   25                                                  
CONECT   21   14   29   24                                                  
CONECT   22   13   26                                                       
CONECT   23   16   30                                                       
CONECT   24   21   26                                                       
CONECT   25   20   27                                                       
CONECT   26   22   24                                                       
CONECT   27   25   34                                                       
CONECT   28   15                                                            
CONECT   29   21                                                            
CONECT   30   23   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   27   35   36   37                                             
CONECT   35   34   38                                                       
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38   52                                                       
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   43   10                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   57                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53   54                                             
CONECT   52   39   51                                                       
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   49                                                            
CONECT   57   45                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0013115
HETATM    1  C1  UNL     1      13.445   0.466  -2.195  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.454   0.498  -1.019  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.217  -0.880  -0.492  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.278  -0.982   0.659  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.770  -0.185   1.857  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.119  -0.681   2.327  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.086  -2.128   2.743  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.899  -0.558   0.351  1.00  0.00           C  
HETATM    9  O1  UNL     1       8.990  -1.400   0.323  1.00  0.00           O  
HETATM   10  S1  UNL     1       9.517   1.144   0.018  1.00  0.00           S  
HETATM   11  C9  UNL     1       7.774   1.385  -0.347  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.377   0.717  -1.656  1.00  0.00           C  
HETATM   13  N1  UNL     1       5.986   0.935  -1.927  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.930   0.514  -1.097  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.143  -0.108  -0.025  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.525   0.810  -1.494  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.545   0.256  -0.506  1.00  0.00           C  
HETATM   18  N2  UNL     1       1.170   0.529  -0.841  1.00  0.00           N  
HETATM   19  C14 UNL     1       0.601   0.063  -2.042  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.333  -0.602  -2.831  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.796   0.318  -2.416  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.942  -0.054  -3.777  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.784  -0.580  -1.651  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.159  -0.183  -2.153  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.534  -1.996  -2.131  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.642  -0.462  -0.167  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.564  -1.298   0.471  1.00  0.00           O  
HETATM   28  P1  UNL     1      -2.417  -1.200   2.152  1.00  0.00           P  
HETATM   29  O6  UNL     1      -0.987  -1.668   2.461  1.00  0.00           O  
HETATM   30  O7  UNL     1      -3.425  -2.314   2.920  1.00  0.00           O  
HETATM   31  O8  UNL     1      -2.540   0.350   2.751  1.00  0.00           O  
HETATM   32  P2  UNL     1      -4.021   1.051   2.460  1.00  0.00           P  
HETATM   33  O9  UNL     1      -4.696   1.289   3.816  1.00  0.00           O  
HETATM   34  O10 UNL     1      -3.732   2.594   1.806  1.00  0.00           O  
HETATM   35  O11 UNL     1      -5.068   0.154   1.524  1.00  0.00           O  
HETATM   36  C20 UNL     1      -6.161  -0.324   2.208  1.00  0.00           C  
HETATM   37  C21 UNL     1      -7.023  -1.118   1.258  1.00  0.00           C  
HETATM   38  O12 UNL     1      -8.137  -1.656   1.893  1.00  0.00           O  
HETATM   39  C22 UNL     1      -9.160  -1.776   0.991  1.00  0.00           C  
HETATM   40  N3  UNL     1     -10.210  -0.853   1.408  1.00  0.00           N  
HETATM   41  C23 UNL     1     -10.297  -0.170   2.567  1.00  0.00           C  
HETATM   42  N4  UNL     1     -11.422   0.586   2.590  1.00  0.00           N  
HETATM   43  C24 UNL     1     -12.070   0.392   1.438  1.00  0.00           C  
HETATM   44  C25 UNL     1     -13.244   0.888   0.920  1.00  0.00           C  
HETATM   45  N5  UNL     1     -14.071   1.808   1.615  1.00  0.00           N  
HETATM   46  N6  UNL     1     -13.636   0.487  -0.300  1.00  0.00           N  
HETATM   47  C26 UNL     1     -12.883  -0.396  -1.013  1.00  0.00           C  
HETATM   48  N7  UNL     1     -11.739  -0.871  -0.495  1.00  0.00           N  
HETATM   49  C27 UNL     1     -11.317  -0.500   0.708  1.00  0.00           C  
HETATM   50  C28 UNL     1      -8.659  -1.299  -0.356  1.00  0.00           C  
HETATM   51  O13 UNL     1      -8.064  -2.386  -0.996  1.00  0.00           O  
HETATM   52  C29 UNL     1      -7.593  -0.301   0.136  1.00  0.00           C  
HETATM   53  O14 UNL     1      -6.732   0.049  -0.859  1.00  0.00           O  
HETATM   54  P3  UNL     1      -6.979   1.715  -1.159  1.00  0.00           P  
HETATM   55  O15 UNL     1      -7.096   1.964  -2.656  1.00  0.00           O  
HETATM   56  O16 UNL     1      -5.766   2.667  -0.523  1.00  0.00           O  
HETATM   57  O17 UNL     1      -8.457   2.213  -0.468  1.00  0.00           O  
HETATM   58  H1  UNL     1      13.295  -0.496  -2.738  1.00  0.00           H  
HETATM   59  H2  UNL     1      14.493   0.571  -1.807  1.00  0.00           H  
HETATM   60  H3  UNL     1      13.262   1.347  -2.815  1.00  0.00           H  
HETATM   61  H4  UNL     1      11.515   0.908  -1.482  1.00  0.00           H  
HETATM   62  H5  UNL     1      12.863   1.203  -0.292  1.00  0.00           H  
HETATM   63  H6  UNL     1      11.753  -1.472  -1.336  1.00  0.00           H  
HETATM   64  H7  UNL     1      13.161  -1.404  -0.256  1.00  0.00           H  
HETATM   65  H8  UNL     1      11.273  -2.053   0.976  1.00  0.00           H  
HETATM   66  H9  UNL     1      11.057  -0.359   2.679  1.00  0.00           H  
HETATM   67  H10 UNL     1      11.817   0.891   1.661  1.00  0.00           H  
HETATM   68  H11 UNL     1      13.415  -0.071   3.202  1.00  0.00           H  
HETATM   69  H12 UNL     1      13.904  -0.510   1.555  1.00  0.00           H  
HETATM   70  H13 UNL     1      12.092  -2.346   3.169  1.00  0.00           H  
HETATM   71  H14 UNL     1      13.347  -2.819   1.912  1.00  0.00           H  
HETATM   72  H15 UNL     1      13.827  -2.349   3.565  1.00  0.00           H  
HETATM   73  H16 UNL     1       7.186   0.897   0.460  1.00  0.00           H  
HETATM   74  H17 UNL     1       7.553   2.468  -0.365  1.00  0.00           H  
HETATM   75  H18 UNL     1       7.533  -0.395  -1.552  1.00  0.00           H  
HETATM   76  H19 UNL     1       7.996   1.046  -2.508  1.00  0.00           H  
HETATM   77  H20 UNL     1       5.747   1.455  -2.824  1.00  0.00           H  
HETATM   78  H21 UNL     1       3.382   0.374  -2.486  1.00  0.00           H  
HETATM   79  H22 UNL     1       3.408   1.907  -1.559  1.00  0.00           H  
HETATM   80  H23 UNL     1       2.712  -0.856  -0.417  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.760   0.627   0.538  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.576   1.098  -0.183  1.00  0.00           H  
HETATM   83  H26 UNL     1      -1.111   1.357  -2.305  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.350   0.550  -4.269  1.00  0.00           H  
HETATM   85  H28 UNL     1      -3.977  -0.658  -1.567  1.00  0.00           H  
HETATM   86  H29 UNL     1      -3.248  -0.600  -3.182  1.00  0.00           H  
HETATM   87  H30 UNL     1      -3.281   0.914  -2.243  1.00  0.00           H  
HETATM   88  H31 UNL     1      -2.479  -2.487  -2.459  1.00  0.00           H  
HETATM   89  H32 UNL     1      -0.849  -1.989  -2.998  1.00  0.00           H  
HETATM   90  H33 UNL     1      -1.025  -2.606  -1.341  1.00  0.00           H  
HETATM   91  H34 UNL     1      -0.650  -0.887   0.092  1.00  0.00           H  
HETATM   92  H35 UNL     1      -1.688   0.560   0.210  1.00  0.00           H  
HETATM   93  H36 UNL     1      -4.038  -2.678   2.235  1.00  0.00           H  
HETATM   94  H37 UNL     1      -3.340   2.422   0.891  1.00  0.00           H  
HETATM   95  H38 UNL     1      -6.740   0.486   2.711  1.00  0.00           H  
HETATM   96  H39 UNL     1      -5.815  -1.007   3.005  1.00  0.00           H  
HETATM   97  H40 UNL     1      -6.412  -1.960   0.875  1.00  0.00           H  
HETATM   98  H41 UNL     1      -9.550  -2.816   0.931  1.00  0.00           H  
HETATM   99  H42 UNL     1      -9.598  -0.188   3.387  1.00  0.00           H  
HETATM  100  H43 UNL     1     -14.996   1.523   1.949  1.00  0.00           H  
HETATM  101  H44 UNL     1     -13.746   2.782   1.790  1.00  0.00           H  
HETATM  102  H45 UNL     1     -13.258  -0.681  -2.002  1.00  0.00           H  
HETATM  103  H46 UNL     1      -9.412  -0.801  -0.964  1.00  0.00           H  
HETATM  104  H47 UNL     1      -7.973  -2.191  -1.968  1.00  0.00           H  
HETATM  105  H48 UNL     1      -8.186   0.541   0.545  1.00  0.00           H  
HETATM  106  H49 UNL     1      -6.037   3.068   0.360  1.00  0.00           H  
HETATM  107  H50 UNL     1      -8.304   2.634   0.434  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5    8   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7   70   71   72
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77
CONECT   14   15   15   16
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   82
CONECT   19   20   20   21
CONECT   21   22   23   83
CONECT   22   84
CONECT   23   24   25   26
CONECT   24   85   86   87
CONECT   25   88   89   90
CONECT   26   27   91   92
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   93
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   94
CONECT   35   36
CONECT   36   37   95   96
CONECT   37   38   52   97
CONECT   38   39
CONECT   39   40   50   98
CONECT   40   41   49
CONECT   41   42   42   99
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45  100  101
CONECT   46   47   47
CONECT   47   48  102
CONECT   48   49   49
CONECT   50   51   52  103
CONECT   51  104
CONECT   52   53  105
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  106
CONECT   57  107
END

HMDB0013115
     RDKit          3D
Valproyl-CoA
107109  0  0  0  0  0  0  0  0999 V2000
   13.4452    0.4656   -2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544    0.4979   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168   -0.8798   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2779   -0.9823    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7697   -0.1854    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -0.6807    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -2.1281    2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -0.5583    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903   -1.4000    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167    1.1443    0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    1.3848   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    0.7167   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.9354   -1.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.5140   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.1075   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    0.8097   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    0.2561   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.5286   -0.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    0.0633   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.6019   -2.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    0.3185   -2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.0541   -3.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.5802   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.1834   -2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -1.9956   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -0.4620   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.2984    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -1.1997    2.1522 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9865   -1.6677    2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -2.3143    2.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    0.3505    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    1.0506    2.4602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6960    1.2886    3.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323    2.5942    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    0.1543    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609   -0.3239    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229   -1.1178    1.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1372   -1.6562    1.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596   -1.7755    0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2098   -0.8535    1.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2966   -0.1701    2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4224    0.5860    2.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0704    0.3921    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2444    0.8875    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0707    1.8080    1.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6359    0.4869   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8829   -0.3956   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7388   -0.8712   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3168   -0.5000    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594   -1.2986   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0642   -2.3857   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -0.3009    0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7315    0.0489   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    1.7147   -1.1585 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0964    1.9644   -2.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    2.6675   -0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4568    2.2131   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2951   -0.4961   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4925    0.5710   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    1.3468   -2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152    0.9081   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8627    1.2028   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533   -1.4720   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1613   -1.4038   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2725   -2.0529    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0570   -0.3586    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167    0.8910    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   -0.0712    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9044   -0.5095    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   -2.3460    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3465   -2.8187    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -2.3490    3.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.8973    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    2.4678   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -0.3951   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    1.0464   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    1.4545   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    0.3741   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    1.9068   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -0.8564   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601    0.6269    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    1.0982   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.3567   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.5504   -4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.6584   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -0.5995   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    0.9145   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -2.4866   -2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -1.9886   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.6055   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.8866    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.5600    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -2.6780    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.4219    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    0.4862    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148   -1.0071    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117   -1.9599    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5505   -2.8155    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5981   -0.1877    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9956    1.5225    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7457    2.7818    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2583   -0.6814   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119   -0.8008   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734   -2.1909   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1864    0.5413    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    3.0683    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3039    2.6337    0.4337 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
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 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  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  6 69  1  0
  7 70  1  0
  7 71  1  0
  7 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 30 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  6
 39 98  1  6
 41 99  1  0
 45100  1  0
 45101  1  0
 47102  1  0
 50103  1  6
 51104  1  0
 52105  1  1
 56106  1  0
 57107  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Propylpentanoyl CoA	HMDB
2-Propylpentanoyl coenzyme A	HMDB
Valproyl-coenzyme A	MeSH, HMDB

Chemical Formula

C₂₉H₅₀N₇O₁₇P₃S

Average Molecular Weight

893.73

Monoisotopic Molecular Weight

893.219673435

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-propylpentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)C(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/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1

InChI Key

UCIOSJWVYJWBEO-XJJJFWNASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0013115)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013115)

Source

Endogenous

Endogenous (HMDB: HMDB0013115)

Animal

Animal (HMDB: HMDB0013115)

Exogenous

Food

Food (HMDB: HMDB0013115)

Exogenous (HMDB: HMDB0013115)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0013115)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0013115)

Lipid metabolism pathway (HMDB: HMDB0013115)

Cellular process

Cell signaling (HMDB: HMDB0013115)

Biochemical process

Lipid transport (HMDB: HMDB0013115)

Role

Biological role

Energy source (HMDB: HMDB0013115)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013115)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.56 g/L	ALOGPS
logP	0.48	ALOGPS
logP	-4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	199.81 m³·mol⁻¹	ChemAxon
Polarizability	82.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.047	30932474
DeepCCS	[M-H]-	213.394	30932474
DeepCCS	[M-2H]-	247.436	30932474
DeepCCS	[M+Na]+	222.15	30932474
AllCCS	[M+H]+	270.0	32859911
AllCCS	[M+H-H2O]+	270.5	32859911
AllCCS	[M+NH4]+	269.5	32859911
AllCCS	[M+Na]+	269.4	32859911
AllCCS	[M-H]-	261.3	32859911
AllCCS	[M+Na-2H]-	266.2	32859911
AllCCS	[M+HCOO]-	271.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.14 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3178 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	449.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1786.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	145.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	430.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	527.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	826.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	742.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	479.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	789.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	352.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	269.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valproyl-CoA	CCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)C(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	5800.9	Standard polar	33892256
Valproyl-CoA	CCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)C(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	4850.4	Standard non polar	33892256
Valproyl-CoA	CCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)C(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	6619.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 10V, Positive-QTOF	splash10-000i-1922000120-eeb22da777ed2f21a45a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 20V, Positive-QTOF	splash10-000i-0933000000-8e4a38938ff346ee2619	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-3483ec45031d90527cf9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 10V, Negative-QTOF	splash10-0059-3911030430-b1032c97fabd714df57e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 20V, Negative-QTOF	splash10-003r-4911010010-412b2e309c76a0911627	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-afdae3fc4f3d101b45e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 10V, Positive-QTOF	splash10-0006-0000000090-3088bb99822f4a9753e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 20V, Positive-QTOF	splash10-001c-0300000290-538d357782acb8408de7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 40V, Positive-QTOF	splash10-000i-1029000000-45159de246fb93807cd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 10V, Negative-QTOF	splash10-0006-0000000090-c0caaa308ad2d81b9a80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 20V, Negative-QTOF	splash10-056u-4700201690-130a74e5b04d8f9a71f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproyl-CoA 40V, Negative-QTOF	splash10-00p0-4102501940-3bd1fbd06b9b755afc72	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB029291

KNApSAcK ID

Not Available

Chemspider ID

8638852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10463441

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Valproyl-CoA (HMDB0013115)

MOL for HMDB0013115 (Valproyl-CoA)

3D MOL for HMDB0013115 (Valproyl-CoA)

3D SDF for HMDB0013115 (Valproyl-CoA)

3D-SDF for HMDB0013115 (Valproyl-CoA)

PDB for HMDB0013115 (Valproyl-CoA)

3D PDB for HMDB0013115 (Valproyl-CoA)

SMILES for HMDB0013115 (Valproyl-CoA)

INCHI for HMDB0013115 (Valproyl-CoA)

Structure for HMDB0013115 (Valproyl-CoA)

3D Structure for HMDB0013115 (Valproyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra