MiMeDB: Showing metabocard for 2-Methyl-3-hydroxybutyryl-CoA (MMDBc0047926)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:16:04 UTC

Update Date

2024-04-30 20:32:43 UTC

Metabolite ID

MMDBc0047926

Metabolite Identification

Common Name

2-Methyl-3-hydroxybutyryl-CoA

Description

2-Methyl-3-hydroxybutyryl-CoA (CAS: 6701-38-8) belongs to the class of organic compounds known as (S)-3-hydroxyacyl-CoAs. These are organic compounds containing an (S)-3-hydroxyl acylated coenzyme A derivative. Thus, 2-methyl-3-hydroxybutyryl-CoA is considered to be a fatty ester lipid molecule. 2-Methyl-3-hydroxybutyryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methyl-3-hydroxybutyryl-CoA is a substrate for 3-hydroxyacyl-CoA dehydrogenase type II, enoyl-CoA hydratase, trifunctional enzyme alpha subunit, short-chain 3-hydroxyacyl-CoA dehydrogenase, and peroxisomal bifunctional enzyme.

Structure

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


  Mrv1652305122021022D          

 55 57  0  0  1  0            999 V2000
   26.4683   -1.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8009   -0.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2134   -2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1334   -1.3115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3884   -2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6983   -2.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7225   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4654   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0081   -5.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2937   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5792   -5.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0365   -4.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2937   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0365   -3.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6076   -3.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3220   -2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7510   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6240   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0365   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4490   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3220   -2.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6075   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4654   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1154   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7654   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   -0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   -2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   -0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   -2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   -1.6399    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   -1.6399    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3487   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034   -2.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0784   -3.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7284   -3.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034   -3.5886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034   -4.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2529   -1.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8661   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5885   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5805   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8661   -2.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4090   -0.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2950   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5806   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2950   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0094   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1799   -5.3525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8944   -6.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8944   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0378   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6088   -5.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6088   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3233   -5.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3233   -6.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 52  1  0  0  0  0
 52 54  1  0  0  0  0
 54 51  1  0  0  0  0
 52 53  1  1  0  0  0
 54 55  1  6  0  0  0
M  END

HMDB0001356
     RDKit          3D
2-Methyl-3-hydroxybutyryl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
  -11.4071   -1.8680   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4526   -0.4004   -1.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5462    0.2380   -2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0048   -0.1159    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9253   -0.8630    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0958    1.3470    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4645    2.0801   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7110    2.1282    2.0047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9824    1.0286    3.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646    0.6004    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7054    1.7755    2.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190    1.6976    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    0.5960    2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    2.9468    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    2.6314    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9270    0.9758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.5626    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.8789    1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    0.8330   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5981    0.5308   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.4449   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.3392    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.1477   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -0.2802   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.5207   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -1.2558    0.3357 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3597    0.2372    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -1.7391    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.0987   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.1387   -1.8269 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9686   -2.0329   -3.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.1585   -2.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.6775   -1.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2406   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.6598   -0.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5834   -0.4550    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497   -0.3881   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4129   -1.6991   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771   -2.8451   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -3.8704   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611   -3.3764   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863   -3.9678    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155   -5.3852    0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114   -3.1654    0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   -1.8236    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -1.2465    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840   -2.0015    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021    0.1051   -1.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6080    0.5720   -2.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    1.2545   -1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3235    2.3322   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    3.7522   -1.6810 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2832    4.2869   -2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    4.9355   -0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827    3.6018   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7169   -2.3888   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4477   -2.2708   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1183   -2.0486   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4537    0.0247   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0381    0.8691   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -0.4542    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6304   -1.4842    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4591   -0.1184    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3393   -1.5661    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6179    0.1108    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9132    1.5286    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1817    0.0200    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -0.0079    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427    2.7188    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    3.4861    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    3.6329    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.1007    3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    3.6003    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    1.6660    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.4984   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.4184   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -2.0034    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.7261    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.0007   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.7820   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.8025   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.3645   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    0.2789   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.3271    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.5884    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.0016   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -0.2914    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.0798   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    1.3855    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.3860    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -2.9863   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761   -5.9541    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471   -5.8995   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972   -1.2267    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -0.6264   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245    0.6829   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    1.4987   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    5.8396   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    2.9903   -3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 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  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  1
  3 60  1  0
  4 61  1  6
  5 62  1  0
  5 63  1  0
  5 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  6
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 37 90  1  1
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END


  Mrv1652305122021022D          

 55 57  0  0  1  0            999 V2000
   26.4683   -1.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8009   -0.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2134   -2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1334   -1.3115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3884   -2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6983   -2.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7225   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4654   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0081   -5.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2937   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5792   -5.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0365   -4.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2937   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0365   -3.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6076   -3.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3220   -2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7510   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6240   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0365   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4490   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3220   -2.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6075   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4654   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1154   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7654   -1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   -0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   -2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   -0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   -2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   -1.6399    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   -1.6399    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3487   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034   -2.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0784   -3.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7284   -3.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034   -3.5886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034   -4.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2529   -1.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8661   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5885   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5805   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8661   -2.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4090   -0.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2950   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5806   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2950   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0094   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1799   -5.3525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8944   -6.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8944   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0378   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6088   -5.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6088   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3233   -5.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3233   -6.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 52  1  0  0  0  0
 52 54  1  0  0  0  0
 54 51  1  0  0  0  0
 52 53  1  1  0  0  0
 54 55  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047926

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H](O)[C@H](C)C(=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/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1

> <INCHI_KEY>
PEKYNTFSOBAABV-LQUDNSJZSA-N

> <FORMULA>
C26H44N7O18P3S

> <MOLECULAR_WEIGHT>
867.65

> <EXACT_MASS>
867.167639773

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.50908617356865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-5.502293119814627

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
187.6029

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
invanz

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001356
     RDKit          3D
2-Methyl-3-hydroxybutyryl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
  -11.4071   -1.8680   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4526   -0.4004   -1.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5462    0.2380   -2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0048   -0.1159    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9253   -0.8630    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0958    1.3470    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4645    2.0801   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7110    2.1282    2.0047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9824    1.0286    3.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646    0.6004    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7054    1.7755    2.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190    1.6976    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    0.5960    2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    2.9468    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    2.6314    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9270    0.9758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.5626    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.8789    1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    0.8330   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5981    0.5308   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.4449   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.3392    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.1477   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -0.2802   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.5207   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -1.2558    0.3357 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3597    0.2372    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -1.7391    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.0987   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.1387   -1.8269 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9686   -2.0329   -3.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.1585   -2.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.6775   -1.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2406   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.6598   -0.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5834   -0.4550    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497   -0.3881   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4129   -1.6991   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771   -2.8451   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -3.8704   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611   -3.3764   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863   -3.9678    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155   -5.3852    0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114   -3.1654    0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   -1.8236    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -1.2465    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840   -2.0015    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021    0.1051   -1.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6080    0.5720   -2.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    1.2545   -1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3235    2.3322   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    3.7522   -1.6810 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2832    4.2869   -2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    4.9355   -0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827    3.6018   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7169   -2.3888   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4477   -2.2708   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1183   -2.0486   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4537    0.0247   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0381    0.8691   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -0.4542    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6304   -1.4842    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4591   -0.1184    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3393   -1.5661    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6179    0.1108    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9132    1.5286    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1817    0.0200    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -0.0079    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427    2.7188    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    3.4861    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    3.6329    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.1007    3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    3.6003    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    1.6660    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.4984   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.4184   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -2.0034    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.7261    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.0007   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.7820   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.8025   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.3645   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    0.2789   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0305   -0.2914    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.0798   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    1.3855    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.3860    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -2.9863   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761   -5.9541    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471   -5.8995   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972   -1.2267    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -0.6264   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245    0.6829   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    1.4987   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    5.8396   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    2.9903   -3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 37 48  1  0
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  2 59  1  1
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 39 91  1  0
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 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END

HEADER    PROTEIN                                 12-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAY-20         0                                  
HETATM    1  C   UNK     0      49.407  -2.448   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      48.162  -1.543   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      48.932  -3.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.916  -2.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.392  -3.913   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      49.837  -5.159   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      36.815  -9.991   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.202 -10.761   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      35.482 -10.761   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      34.148  -9.991   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      32.815 -10.761   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      35.535  -7.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.148  -8.451   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      35.535  -6.141   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      32.868  -6.141   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      34.201  -5.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.869  -3.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.765  -1.728   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.535  -3.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.305  -1.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.201  -3.831   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      32.867  -3.061   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      38.202  -3.061   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.282  -3.061   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      44.362  -3.061   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      39.742  -1.521   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      39.742  -4.601   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      42.822  -1.521   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      42.822  -4.601   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      39.742  -3.061   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      42.822  -3.061   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      45.451  -1.972   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      46.486  -5.159   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      44.946  -6.699   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      48.026  -6.699   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      46.486  -6.699   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      46.486  -8.239   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      50.872  -1.972   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      52.017  -3.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.499  -0.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.350  -2.233   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      52.017  -4.543   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      53.030  -0.726   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      54.684  -3.003   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      53.350  -5.313   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      54.684  -4.543   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      56.018  -2.233   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      39.536  -9.991   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      40.870 -12.301   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      40.870 -10.761   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      44.871  -9.991   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.203  -9.991   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      42.203  -8.451   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.537 -10.761   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      43.537 -12.301   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   52                                                  
CONECT   51   54                                                            
CONECT   52   50   54   53                                                  
CONECT   53   52                                                            
CONECT   54   52   51   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0001356
HETATM    1  C1  UNL     1     -11.407  -1.868  -1.498  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.453  -0.400  -1.177  1.00  0.00           C  
HETATM    3  O1  UNL     1     -10.546   0.238  -2.046  1.00  0.00           O  
HETATM    4  C3  UNL     1     -11.005  -0.116   0.272  1.00  0.00           C  
HETATM    5  C4  UNL     1     -11.925  -0.863   1.226  1.00  0.00           C  
HETATM    6  C5  UNL     1     -11.096   1.347   0.486  1.00  0.00           C  
HETATM    7  O2  UNL     1     -11.465   2.080  -0.456  1.00  0.00           O  
HETATM    8  S1  UNL     1     -10.711   2.128   2.005  1.00  0.00           S  
HETATM    9  C6  UNL     1      -9.982   1.029   3.199  1.00  0.00           C  
HETATM   10  C7  UNL     1      -8.565   0.600   2.893  1.00  0.00           C  
HETATM   11  N1  UNL     1      -7.705   1.776   2.816  1.00  0.00           N  
HETATM   12  C8  UNL     1      -6.319   1.698   2.544  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.790   0.596   2.361  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.523   2.947   2.481  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.095   2.631   2.205  1.00  0.00           C  
HETATM   16  N2  UNL     1      -3.888   1.927   0.976  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.588   1.563   0.530  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.613   1.879   1.243  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.358   0.833  -0.732  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.598   0.531  -1.329  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.608  -0.445  -0.558  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.379  -1.339   0.368  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.611  -1.148  -1.931  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.163  -0.280  -0.203  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.480  -1.521  -0.059  1.00  0.00           O  
HETATM   26  P1  UNL     1       2.080  -1.256   0.336  1.00  0.00           P  
HETATM   27  O7  UNL     1       2.360   0.237   0.237  1.00  0.00           O  
HETATM   28  O8  UNL     1       2.315  -1.739   1.956  1.00  0.00           O  
HETATM   29  O9  UNL     1       3.171  -2.099  -0.622  1.00  0.00           O  
HETATM   30  P2  UNL     1       3.861  -1.139  -1.827  1.00  0.00           P  
HETATM   31  O10 UNL     1       3.969  -2.033  -3.066  1.00  0.00           O  
HETATM   32  O11 UNL     1       2.886   0.158  -2.254  1.00  0.00           O  
HETATM   33  O12 UNL     1       5.440  -0.677  -1.455  1.00  0.00           O  
HETATM   34  C17 UNL     1       5.467   0.241  -0.404  1.00  0.00           C  
HETATM   35  C18 UNL     1       6.880   0.660  -0.075  1.00  0.00           C  
HETATM   36  O13 UNL     1       7.583  -0.455   0.294  1.00  0.00           O  
HETATM   37  C19 UNL     1       8.850  -0.388  -0.278  1.00  0.00           C  
HETATM   38  N3  UNL     1       9.413  -1.699  -0.254  1.00  0.00           N  
HETATM   39  C20 UNL     1       8.777  -2.845  -0.504  1.00  0.00           C  
HETATM   40  N4  UNL     1       9.644  -3.870  -0.381  1.00  0.00           N  
HETATM   41  C21 UNL     1      10.861  -3.376  -0.047  1.00  0.00           C  
HETATM   42  C22 UNL     1      12.086  -3.968   0.199  1.00  0.00           C  
HETATM   43  N5  UNL     1      12.216  -5.385   0.111  1.00  0.00           N  
HETATM   44  N6  UNL     1      13.111  -3.165   0.514  1.00  0.00           N  
HETATM   45  C23 UNL     1      12.940  -1.824   0.585  1.00  0.00           C  
HETATM   46  N7  UNL     1      11.748  -1.247   0.346  1.00  0.00           N  
HETATM   47  C24 UNL     1      10.684  -2.001   0.026  1.00  0.00           C  
HETATM   48  C25 UNL     1       8.502   0.105  -1.671  1.00  0.00           C  
HETATM   49  O14 UNL     1       9.608   0.572  -2.351  1.00  0.00           O  
HETATM   50  C26 UNL     1       7.556   1.255  -1.290  1.00  0.00           C  
HETATM   51  O15 UNL     1       8.323   2.332  -0.843  1.00  0.00           O  
HETATM   52  P3  UNL     1       8.016   3.752  -1.681  1.00  0.00           P  
HETATM   53  O16 UNL     1       9.283   4.287  -2.312  1.00  0.00           O  
HETATM   54  O17 UNL     1       7.505   4.935  -0.556  1.00  0.00           O  
HETATM   55  O18 UNL     1       6.783   3.602  -2.808  1.00  0.00           O  
HETATM   56  H1  UNL     1     -10.717  -2.389  -0.814  1.00  0.00           H  
HETATM   57  H2  UNL     1     -12.448  -2.271  -1.319  1.00  0.00           H  
HETATM   58  H3  UNL     1     -11.118  -2.049  -2.548  1.00  0.00           H  
HETATM   59  H4  UNL     1     -12.454   0.025  -1.325  1.00  0.00           H  
HETATM   60  H5  UNL     1     -11.038   0.869  -2.648  1.00  0.00           H  
HETATM   61  H6  UNL     1      -9.971  -0.454   0.310  1.00  0.00           H  
HETATM   62  H7  UNL     1     -12.630  -1.484   0.623  1.00  0.00           H  
HETATM   63  H8  UNL     1     -12.459  -0.118   1.826  1.00  0.00           H  
HETATM   64  H9  UNL     1     -11.339  -1.566   1.836  1.00  0.00           H  
HETATM   65  H10 UNL     1     -10.618   0.111   3.338  1.00  0.00           H  
HETATM   66  H11 UNL     1      -9.913   1.529   4.218  1.00  0.00           H  
HETATM   67  H12 UNL     1      -8.182   0.020   3.773  1.00  0.00           H  
HETATM   68  H13 UNL     1      -8.518  -0.008   2.005  1.00  0.00           H  
HETATM   69  H14 UNL     1      -8.143   2.719   2.971  1.00  0.00           H  
HETATM   70  H15 UNL     1      -5.611   3.486   3.459  1.00  0.00           H  
HETATM   71  H16 UNL     1      -5.965   3.633   1.729  1.00  0.00           H  
HETATM   72  H17 UNL     1      -3.612   2.101   3.060  1.00  0.00           H  
HETATM   73  H18 UNL     1      -3.519   3.600   2.130  1.00  0.00           H  
HETATM   74  H19 UNL     1      -4.696   1.666   0.379  1.00  0.00           H  
HETATM   75  H20 UNL     1      -1.857   1.498  -1.483  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.813  -0.418  -1.312  1.00  0.00           H  
HETATM   77  H22 UNL     1      -1.670  -2.003   0.920  1.00  0.00           H  
HETATM   78  H23 UNL     1      -2.992  -0.726   1.071  1.00  0.00           H  
HETATM   79  H24 UNL     1      -3.029  -2.001  -0.236  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.508  -1.782  -2.054  1.00  0.00           H  
HETATM   81  H26 UNL     1      -0.709  -1.803  -1.985  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.496  -0.364  -2.688  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.303   0.279  -1.067  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.056   0.327   0.712  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.453  -1.588   2.432  1.00  0.00           H  
HETATM   86  H31 UNL     1       3.165   1.002  -1.820  1.00  0.00           H  
HETATM   87  H32 UNL     1       5.030  -0.291   0.481  1.00  0.00           H  
HETATM   88  H33 UNL     1       4.820   1.080  -0.642  1.00  0.00           H  
HETATM   89  H34 UNL     1       6.842   1.385   0.759  1.00  0.00           H  
HETATM   90  H35 UNL     1       9.486   0.386   0.172  1.00  0.00           H  
HETATM   91  H36 UNL     1       7.741  -2.986  -0.765  1.00  0.00           H  
HETATM   92  H37 UNL     1      12.676  -5.954   0.857  1.00  0.00           H  
HETATM   93  H38 UNL     1      11.847  -5.900  -0.716  1.00  0.00           H  
HETATM   94  H39 UNL     1      13.797  -1.227   0.843  1.00  0.00           H  
HETATM   95  H40 UNL     1       7.917  -0.626  -2.239  1.00  0.00           H  
HETATM   96  H41 UNL     1       9.324   0.683  -3.310  1.00  0.00           H  
HETATM   97  H42 UNL     1       6.875   1.499  -2.102  1.00  0.00           H  
HETATM   98  H43 UNL     1       7.737   5.840  -0.831  1.00  0.00           H  
HETATM   99  H44 UNL     1       7.057   2.990  -3.536  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4   59
CONECT    3   60
CONECT    4    5    6   61
CONECT    5   62   63   64
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69
CONECT   12   13   13   14
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74
CONECT   17   18   18   19
CONECT   19   20   21   75
CONECT   20   76
CONECT   21   22   23   24
CONECT   22   77   78   79
CONECT   23   80   81   82
CONECT   24   25   83   84
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   85
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   86
CONECT   33   34
CONECT   34   35   87   88
CONECT   35   36   50   89
CONECT   36   37
CONECT   37   38   48   90
CONECT   38   39   47
CONECT   39   40   40   91
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43   92   93
CONECT   44   45   45
CONECT   45   46   94
CONECT   46   47   47
CONECT   48   49   50   95
CONECT   49   96
CONECT   50   51   97
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54   98
CONECT   55   99
END

HMDB0001356
     RDKit          3D
2-Methyl-3-hydroxybutyryl-CoA
 99101  0  0  0  0  0  0  0  0999 V2000
  -11.4071   -1.8680   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4526   -0.4004   -1.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5462    0.2380   -2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0048   -0.1159    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9253   -0.8630    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0958    1.3470    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4645    2.0801   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7110    2.1282    2.0047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9824    1.0286    3.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646    0.6004    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7054    1.7755    2.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190    1.6976    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    0.5960    2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    2.9468    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    2.6314    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9270    0.9758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.5626    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.8789    1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    0.8330   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5981    0.5308   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.4449   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.3392    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.1477   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -0.2802   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.5207   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -1.2558    0.3357 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3597    0.2372    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -1.7391    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.0987   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.1387   -1.8269 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9686   -2.0329   -3.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.1585   -2.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.6775   -1.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2406   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.6598   -0.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5834   -0.4550    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497   -0.3881   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4129   -1.6991   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771   -2.8451   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -3.8704   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611   -3.3764   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863   -3.9678    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155   -5.3852    0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114   -3.1654    0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   -1.8236    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -1.2465    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840   -2.0015    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021    0.1051   -1.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6080    0.5720   -2.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    1.2545   -1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3235    2.3322   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    3.7522   -1.6810 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2832    4.2869   -2.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    4.9355   -0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827    3.6018   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7169   -2.3888   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4477   -2.2708   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1183   -2.0486   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4537    0.0247   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0381    0.8691   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -0.4542    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6304   -1.4842    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4591   -0.1184    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3393   -1.5661    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6179    0.1108    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9132    1.5286    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1817    0.0200    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -0.0079    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427    2.7188    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    3.4861    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    3.6329    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.1007    3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    3.6003    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    1.6660    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.4984   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.4184   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -2.0034    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.7261    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.0007   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.7820   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.8025   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.3645   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    0.2789   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.3271    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.5884    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.0016   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -0.2914    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.0798   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    1.3855    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.3860    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -2.9863   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761   -5.9541    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8471   -5.8995   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972   -1.2267    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -0.6264   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245    0.6829   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    1.4987   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    5.8396   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    2.9903   -3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 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  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
 50 35  1  0
 47 38  1  0
 47 41  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  1
  3 60  1  0
  4 61  1  6
  5 62  1  0
  5 63  1  0
  5 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  6
 20 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 28 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 37 90  1  1
 39 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 48 95  1  6
 49 96  1  0
 50 97  1  6
 54 98  1  0
 55 99  1  0
M  END

Synonyms

Value	Source
(2S,3S)-3-Hydroxy-2-methylbutanoyl-coenzyme A	ChEBI
(S)-3-Hydroxy-2-methylbutyryl-CoA	ChEBI
(S,S)-3-Hydroxy-2-methylbutanoyl-coenzyme A	ChEBI
(S,S)-3-Hydroxy-2-methylbutyryl-coenzyme A	ChEBI
2-Methyl-3-hydroxybutyryl-coenzyme A	HMDB
3-Hydroxy-2-methylbutyryl-CoA	HMDB
3-Hydroxy-2-methylbutyryl-coenzyme A	HMDB
2-Methyl-3-hydroxybutyryl-CoA	HMDB

Molecular Formula

C₂₆H₄₄N₇O₁₈P₃S

Average Mass

867.65

Monoisotopic Mass

867.167639773

IUPAC Name

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

Traditional Name

invanz

CAS Registry Number

1169932-06-2

SMILES

C[C@H](O)[C@H](C)C(=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/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1

InChI Key

PEKYNTFSOBAABV-LQUDNSJZSA-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

3-hydroxy fatty acyl-CoA (CHEBI:15449 )
hydroxybutanoyl-CoA (CHEBI:15449 )
methylbutanoyl-CoA (CHEBI:15449 )
(S)-3-hydroxyacyl-CoA (CHEBI:15449 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.96 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-5.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	187.6 m³·mol⁻¹	ChemAxon
Polarizability	76.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000090-f99797af7605477f8118	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00li-9200001110-c3ad6043a456b94e2991	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-6103703920-89a34df340ee562cb16f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000190-c7660cb8074cdb7785f2	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900002440-0c30d5ed7ad3fc1eb9fc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0039000000-ac37b68d2000665090c6	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000852	Tiglyl-CoA	2-Methyl-3-hydroxybutyryl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH; KEGG	9073515
MMDBr0001415	2-Methyl-3-hydroxybutyryl-CoA	2-Methylacetoacetyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	VMH; KEGG	30371894
MMDBr0007763	Tiglyl-CoA	2-Methyl-3-hydroxybutyryl-CoA	Not Available	VMH	30371894
MMDBr0007860	2-Methyl-3-hydroxybutyryl-CoA	2-Methylacetoacetyl-CoA	Not Available	VMH	30371894
MMDBr0008579	2-Methyl-3-hydroxybutyryl-CoA	2-Methyl-3-Hydroxy-Butyrate	Not Available	VMH	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	173	Human feces; Human pleural fluid plaque; Pig ; Human ; Human urine; Human mucosa; Cattle ; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Proteobacteria	135	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria	Actinobacteria	68	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	16	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	17	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001356

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022575

KNApSAcK ID

Not Available

Chemspider ID

10140213

KEGG Compound ID

C04405

BioCyc ID

2-METHYL-3-HYDROXY-BUTYRYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966220

PDB ID

Not Available

ChEBI ID

15449

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sutton VR, O'Brien WE, Clark GD, Kim J, Wanders RJ: 3-Hydroxy-2-methylbutyryl-CoA dehydrogenase deficiency. J Inherit Metab Dis. 2003;26(1):69-71. doi: 10.1023/a:1024083715568. [PubMed:12872843 ]

Showing metabocard for 2-Methyl-3-hydroxybutyryl-CoA (MMDBc0047926)

MOL for #<Metabolite:0x00007fdb2d8f82d8>

3D MOL for #<Metabolite:0x00007fdb2d8f82d8>

3D SDF for #<Metabolite:0x00007fdb2d8f82d8>

3D-SDF for #<Metabolite:0x00007fdb2d8f82d8>

PDB for #<Metabolite:0x00007fdb2d8f82d8>

3D PDB for #<Metabolite:0x00007fdb2d8f82d8>

SMILES for #<Metabolite:0x00007fdb2d8f82d8>

INCHI for #<Metabolite:0x00007fdb2d8f82d8>

Structure for #<Metabolite:0x00007fdb2d8f82d8>

3D Structure for #<Metabolite:0x00007fdb2d8f82d8>