MiMeDB: Showing metabocard for Lactyl-CoA (MMDBc0049901)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:51 UTC

Update Date

2022-09-01 02:17:06 UTC

Metabolite ID

MMDBc0049901

Metabolite Identification

Common Name

Lactyl-CoA

Description

Lactyl-CoA, also known as lactoyl-CoA, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, lactyl-CoA is considered to be a fatty ester. Based on a literature review a significant number of articles have been published on Lactyl-CoA.

Structure

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


  Mrv0541 02231219302D          

 53 55  0  0  1  0            999 V2000
   22.7217  -14.6418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.8899  -20.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9502  -21.5206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.6318  -22.2156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.6966  -20.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0833  -20.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2039  -22.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7166  -23.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0629  -19.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1652  -21.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4524  -22.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5470  -21.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8548  -13.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6632  -19.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7135  -24.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7780  -23.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7170  -21.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7353  -21.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8111  -22.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3619  -15.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5159  -17.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3953  -15.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1561  -18.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355  -16.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -27.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -25.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -26.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -26.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -25.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0230  -19.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6615  -13.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2163  -19.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9753  -15.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8297  -19.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7820  -15.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9025  -17.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0106  -22.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0958  -17.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8501  -20.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1960  -18.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2145  -13.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2618  -24.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.2641  -23.2637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0468  -24.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.0482  -23.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9150  -14.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9627  -18.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8422  -16.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -26.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2248  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2248  -26.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4870  -26.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 46  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 34  1  0  0  0  0
  7 37  1  0  0  0  0
 45  8  1  1  0  0  0
 13 31  1  0  0  0  0
 32 14  1  1  0  0  0
 44 15  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 20 46  2  0  0  0  0
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 22 48  2  0  0  0  0
 23 36  1  0  0  0  0
 23 47  1  0  0  0  0
 24 35  1  0  0  0  0
 24 48  1  0  0  0  0
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 42 26  1  6  0  0  0
 26 50  1  0  0  0  0
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 27 52  2  0  0  0  0
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 28 53  2  0  0  0  0
 29 50  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 33 35  1  0  0  0  0
 36 38  1  0  0  0  0
 43 37  1  6  0  0  0
 38 48  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0002346
     RDKit          3D
Lactyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
  -12.1453    2.9089   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8029    1.4963   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6165    1.4599   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8739    0.8771   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0282    0.9967   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7006   -0.0007    0.8297 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -0.4371    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4928   -1.4997    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764   -1.9384    0.7915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -1.0632    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.1500    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -1.5998    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048   -0.4966    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.9853    1.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -1.9767    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -2.4313   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -2.4554    1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0579   -1.7756    2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -2.2906    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -3.0584   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -2.9347    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.8488    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -0.8433   -0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    0.6855   -1.4263 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7546    1.6064   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6052    1.3500   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2192    0.5424    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    1.6951    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    2.0652    0.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7797    1.0763    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7794   -0.0515    0.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -1.2432    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019   -2.0146    1.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165   -1.3143    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9399   -1.6336    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869   -2.8985    0.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505   -0.7031    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2708    0.5318   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9716    0.8144    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986   -0.0726    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    1.1128   -0.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3146    1.4261   -1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    2.2765   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1103    3.4295   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    4.3339   -2.0970 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7676    5.8229   -1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    3.9648   -2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610    3.9213   -3.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5114   -2.4092    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7059   -0.0521    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -0.5948    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -3.5352    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.8107    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.3696   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.4261   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -3.9287   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5151   -3.2317    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2391   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3325   -0.3724   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.8656    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9635    2.5333    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    2.9641    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4741   -3.2287    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963   -3.4731    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    1.2509   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    0.1801   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089    0.5521   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    2.1590   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    3.9983   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264    4.7055   -4.0322 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 31 32  1  0
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 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
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 41 86  1  0
 41 87  1  0
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 46 89  1  6
 47 90  1  0
 48 91  1  6
 52 92  1  0
 53 93  1  0
M  END


  Mrv0541 02231219302D          

 53 55  0  0  1  0            999 V2000
   22.7217  -14.6418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.8899  -20.5626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9502  -21.5206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.6318  -22.2156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.6966  -20.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0833  -20.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2039  -22.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7166  -23.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0629  -19.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1652  -21.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4524  -22.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5470  -21.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8548  -13.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6632  -19.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7135  -24.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7780  -23.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7170  -21.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7353  -21.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8111  -22.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3619  -15.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5159  -17.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3953  -15.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1561  -18.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355  -16.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -27.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -25.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -26.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -26.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -25.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0230  -19.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6615  -13.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2163  -19.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9753  -15.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8297  -19.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7820  -15.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9025  -17.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0106  -22.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0958  -17.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8501  -20.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1960  -18.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2145  -13.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2618  -24.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.2641  -23.2637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0468  -24.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.0482  -23.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9150  -14.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9627  -18.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8422  -16.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5104  -26.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2248  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2248  -26.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4870  -26.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7959  -25.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 46  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 34  1  0  0  0  0
  7 37  1  0  0  0  0
 45  8  1  1  0  0  0
 13 31  1  0  0  0  0
 32 14  1  1  0  0  0
 44 15  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 20 46  2  0  0  0  0
 21 47  2  0  0  0  0
 22 48  2  0  0  0  0
 23 36  1  0  0  0  0
 23 47  1  0  0  0  0
 24 35  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 42 26  1  6  0  0  0
 26 50  1  0  0  0  0
 26 52  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  2  0  0  0  0
 28 49  1  0  0  0  0
 28 53  2  0  0  0  0
 29 50  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 33 35  1  0  0  0  0
 36 38  1  0  0  0  0
 43 37  1  6  0  0  0
 38 48  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049901

> <DATABASE_NAME>
MIME

> <SMILES>
CC(O)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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
VIWKEBOLLIEAIL-FBMOWMAESA-N

> <FORMULA>
C24H40N7O18P3S

> <MOLECULAR_WEIGHT>
839.597

> <EXACT_MASS>
839.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.23071882027983

> <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-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-7.2236946736330205

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178497

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
178.40410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Lactyl-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002346
     RDKit          3D
Lactyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
  -12.1453    2.9089   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8029    1.4963   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6165    1.4599   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8739    0.8771   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0282    0.9967   -1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7006   -0.0007    0.8297 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -0.4371    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4928   -1.4997    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764   -1.9384    0.7915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -1.0632    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.1500    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -1.5998    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048   -0.4966    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.9853    1.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -1.9767    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -2.4313   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -2.4554    1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0579   -1.7756    2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -2.2906    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -3.0584   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -2.9347    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.8488    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -0.8433   -0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    0.6855   -1.4263 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7546    1.6064   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.5706   -3.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    1.3500   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.2079    0.3320 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.3575   -1.1584   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    0.0582    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.5424    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    1.6951    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    2.0652    0.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7797    1.0763    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495    1.0843    0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7794   -0.0515    0.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -1.2432    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019   -2.0146    1.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165   -1.3143    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9399   -1.6336    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869   -2.8985    0.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505   -0.7031    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2708    0.5318   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9716    0.8144    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986   -0.0726    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    1.1128   -0.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3146    1.4261   -1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    2.2765   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1103    3.4295   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    4.3339   -2.0970 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7676    5.8229   -1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    3.9648   -2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610    3.9213   -3.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0450    2.8678   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3068    3.2977   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3051    3.5445   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6863    0.8914   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5619    2.2588   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1136   -0.9269    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3622    0.4328    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4967   -1.2128   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1647   -2.4151    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0042   -2.9544    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359   -2.0480    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114   -2.4092    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451    0.2502    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059   -0.0521    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -0.5948    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -3.5352    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.8107    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.3696   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.4261   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -3.9287   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -3.8165    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.2083    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -3.2317    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.2391   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -0.4041    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.3724   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.8656    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    1.6994    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    2.5333    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    2.9641    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    2.0295    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330   -1.5628    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741   -3.2287    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963   -3.4731    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    1.2509   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    0.1801   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089    0.5521   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    2.1590   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    3.9983   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264    4.7055   -4.0322 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 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  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  3 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 17 69  1  1
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  1
 35 84  1  1
 37 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 46 89  1  6
 47 90  1  0
 48 91  1  6
 52 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      42.414 -27.331   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      55.794 -38.384   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      57.774 -40.172   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      62.779 -41.469   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      57.300 -38.706   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      54.289 -38.061   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      58.247 -41.637   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      62.938 -43.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      56.117 -36.878   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      56.308 -40.645   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      64.311 -41.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      62.621 -39.937   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      38.929 -25.220   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      49.771 -37.092   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      62.932 -46.352   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      59.319 -44.670   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      55.472 -39.889   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      59.239 -39.699   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      61.247 -41.627   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.876 -28.151   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      51.363 -33.342   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      47.405 -29.765   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      48.825 -34.161   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      44.866 -30.585   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      56.953 -51.701   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      59.744 -47.381   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      59.744 -49.860   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      55.619 -49.391   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      56.953 -47.081   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      52.310 -36.273   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.435 -25.543   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.804 -35.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.887 -28.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.815 -36.595   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.393 -29.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.351 -32.696   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.753 -41.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.845 -32.373   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      51.987 -37.778   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.633 -34.767   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.467 -24.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      60.222 -45.918   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      60.226 -43.426   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.687 -45.444   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      61.690 -43.904   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.908 -27.009   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      50.330 -34.484   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.372 -30.908   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      56.953 -50.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      58.286 -47.851   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      58.286 -49.391   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      60.642 -48.621   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.619 -47.851   0.000  0.00  0.00           C+0
CONECT    1   33   46                                                       
CONECT    2    5    6    9   17                                             
CONECT    3    5    7   10   18                                             
CONECT    4    8   11   12   19                                             
CONECT    5    2    3                                                       
CONECT    6    2   34                                                       
CONECT    7    3   37                                                       
CONECT    8    4   45                                                       
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13   31                                                            
CONECT   14   32                                                            
CONECT   15   44                                                            
CONECT   16   42   43                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   46                                                            
CONECT   21   47                                                            
CONECT   22   48                                                            
CONECT   23   36   47                                                       
CONECT   24   35   48                                                       
CONECT   25   49                                                            
CONECT   26   42   50   52                                                  
CONECT   27   51   52                                                       
CONECT   28   49   53                                                       
CONECT   29   50   53                                                       
CONECT   30   32   34   39   40                                             
CONECT   31   13   41   46                                                  
CONECT   32   14   30   47                                                  
CONECT   33    1   35                                                       
CONECT   34    6   30                                                       
CONECT   35   24   33                                                       
CONECT   36   23   38                                                       
CONECT   37    7   43                                                       
CONECT   38   36   48                                                       
CONECT   39   30                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   16   26   44                                                  
CONECT   43   16   37   45                                                  
CONECT   44   15   42   45                                                  
CONECT   45    8   43   44                                                  
CONECT   46    1   20   31                                                  
CONECT   47   21   23   32                                                  
CONECT   48   22   24   38                                                  
CONECT   49   25   28   51                                                  
CONECT   50   26   29   51                                                  
CONECT   51   27   49   50                                                  
CONECT   52   26   27                                                       
CONECT   53   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0002346
HETATM    1  C1  UNL     1     -12.145   2.909  -1.886  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.803   1.496  -1.452  1.00  0.00           C  
HETATM    3  O1  UNL     1     -10.616   1.460  -0.745  1.00  0.00           O  
HETATM    4  C3  UNL     1     -12.874   0.877  -0.664  1.00  0.00           C  
HETATM    5  O2  UNL     1     -14.028   0.997  -1.126  1.00  0.00           O  
HETATM    6  S1  UNL     1     -12.701  -0.001   0.830  1.00  0.00           S  
HETATM    7  C4  UNL     1     -11.047  -0.437   1.338  1.00  0.00           C  
HETATM    8  C5  UNL     1     -10.493  -1.500   0.415  1.00  0.00           C  
HETATM    9  N1  UNL     1      -9.176  -1.938   0.791  1.00  0.00           N  
HETATM   10  C6  UNL     1      -8.072  -1.063   0.856  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.220   0.150   0.579  1.00  0.00           O  
HETATM   12  C7  UNL     1      -6.727  -1.600   1.259  1.00  0.00           C  
HETATM   13  C8  UNL     1      -5.705  -0.497   1.264  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.418  -0.985   1.650  1.00  0.00           N  
HETATM   15  C9  UNL     1      -3.766  -1.977   0.894  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.325  -2.431  -0.133  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.427  -2.455   1.342  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.058  -1.776   2.485  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.371  -2.291   0.299  1.00  0.00           C  
HETATM   20  C12 UNL     1      -1.694  -3.058  -0.967  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.098  -2.935   0.865  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.029  -0.849   0.003  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.040  -0.843  -0.978  1.00  0.00           O  
HETATM   24  P1  UNL     1       0.456   0.685  -1.426  1.00  0.00           P  
HETATM   25  O7  UNL     1      -0.755   1.606  -1.424  1.00  0.00           O  
HETATM   26  O8  UNL     1       1.063   0.571  -3.022  1.00  0.00           O  
HETATM   27  O9  UNL     1       1.605   1.350  -0.396  1.00  0.00           O  
HETATM   28  P2  UNL     1       2.585   0.208   0.332  1.00  0.00           P  
HETATM   29  O10 UNL     1       2.357  -1.158  -0.307  1.00  0.00           O  
HETATM   30  O11 UNL     1       2.126   0.058   1.972  1.00  0.00           O  
HETATM   31  O12 UNL     1       4.219   0.542   0.218  1.00  0.00           O  
HETATM   32  C15 UNL     1       4.505   1.695   0.906  1.00  0.00           C  
HETATM   33  C16 UNL     1       5.973   2.065   0.850  1.00  0.00           C  
HETATM   34  O13 UNL     1       6.780   1.076   1.393  1.00  0.00           O  
HETATM   35  C17 UNL     1       7.950   1.084   0.637  1.00  0.00           C  
HETATM   36  N3  UNL     1       8.779  -0.052   0.848  1.00  0.00           N  
HETATM   37  C18 UNL     1       8.487  -1.243   1.346  1.00  0.00           C  
HETATM   38  N4  UNL     1       9.602  -2.015   1.358  1.00  0.00           N  
HETATM   39  C19 UNL     1      10.616  -1.314   0.866  1.00  0.00           C  
HETATM   40  C20 UNL     1      11.940  -1.634   0.667  1.00  0.00           C  
HETATM   41  N5  UNL     1      12.487  -2.899   0.992  1.00  0.00           N  
HETATM   42  N6  UNL     1      12.750  -0.703   0.141  1.00  0.00           N  
HETATM   43  C21 UNL     1      12.271   0.532  -0.189  1.00  0.00           C  
HETATM   44  N7  UNL     1      10.972   0.814   0.017  1.00  0.00           N  
HETATM   45  C22 UNL     1      10.099  -0.073   0.543  1.00  0.00           C  
HETATM   46  C23 UNL     1       7.354   1.113  -0.777  1.00  0.00           C  
HETATM   47  O14 UNL     1       8.315   1.426  -1.717  1.00  0.00           O  
HETATM   48  C24 UNL     1       6.368   2.277  -0.573  1.00  0.00           C  
HETATM   49  O15 UNL     1       7.110   3.430  -0.791  1.00  0.00           O  
HETATM   50  P3  UNL     1       6.566   4.334  -2.097  1.00  0.00           P  
HETATM   51  O16 UNL     1       6.768   5.823  -1.882  1.00  0.00           O  
HETATM   52  O17 UNL     1       4.990   3.965  -2.538  1.00  0.00           O  
HETATM   53  O18 UNL     1       7.561   3.921  -3.429  1.00  0.00           O  
HETATM   54  H1  UNL     1     -13.045   2.868  -2.527  1.00  0.00           H  
HETATM   55  H2  UNL     1     -11.307   3.298  -2.495  1.00  0.00           H  
HETATM   56  H3  UNL     1     -12.305   3.544  -0.980  1.00  0.00           H  
HETATM   57  H4  UNL     1     -11.686   0.891  -2.398  1.00  0.00           H  
HETATM   58  H5  UNL     1     -10.562   2.259  -0.146  1.00  0.00           H  
HETATM   59  H6  UNL     1     -11.114  -0.927   2.349  1.00  0.00           H  
HETATM   60  H7  UNL     1     -10.362   0.433   1.406  1.00  0.00           H  
HETATM   61  H8  UNL     1     -10.497  -1.213  -0.650  1.00  0.00           H  
HETATM   62  H9  UNL     1     -11.165  -2.415   0.451  1.00  0.00           H  
HETATM   63  H10 UNL     1      -9.004  -2.954   1.034  1.00  0.00           H  
HETATM   64  H11 UNL     1      -6.836  -2.048   2.271  1.00  0.00           H  
HETATM   65  H12 UNL     1      -6.511  -2.409   0.557  1.00  0.00           H  
HETATM   66  H13 UNL     1      -6.045   0.250   2.024  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.706  -0.052   0.244  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.955  -0.595   2.513  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.452  -3.535   1.607  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.935  -0.811   2.362  1.00  0.00           H  
HETATM   71  H18 UNL     1      -0.753  -3.370  -1.426  1.00  0.00           H  
HETATM   72  H19 UNL     1      -2.227  -2.426  -1.706  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.294  -3.929  -0.688  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.391  -3.817   1.499  1.00  0.00           H  
HETATM   75  H22 UNL     1       0.454  -2.208   1.475  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.515  -3.232   0.004  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.906  -0.239  -0.262  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.566  -0.404   0.909  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.333  -0.372  -3.227  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.643   0.866   2.230  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.130   1.699   1.957  1.00  0.00           H  
HETATM   82  H29 UNL     1       3.963   2.533   0.385  1.00  0.00           H  
HETATM   83  H30 UNL     1       6.095   2.964   1.485  1.00  0.00           H  
HETATM   84  H31 UNL     1       8.465   2.030   0.833  1.00  0.00           H  
HETATM   85  H32 UNL     1       7.533  -1.563   1.686  1.00  0.00           H  
HETATM   86  H33 UNL     1      12.474  -3.229   1.979  1.00  0.00           H  
HETATM   87  H34 UNL     1      12.896  -3.473   0.206  1.00  0.00           H  
HETATM   88  H35 UNL     1      12.957   1.251  -0.610  1.00  0.00           H  
HETATM   89  H36 UNL     1       6.814   0.180  -0.962  1.00  0.00           H  
HETATM   90  H37 UNL     1       8.709   0.552  -2.017  1.00  0.00           H  
HETATM   91  H38 UNL     1       5.538   2.159  -1.303  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.414   3.998  -1.740  1.00  0.00           H  
HETATM   93  H40 UNL     1       7.626   4.705  -4.032  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   57
CONECT    3   58
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63
CONECT   10   11   11   12
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68
CONECT   15   16   16   17
CONECT   17   18   19   69
CONECT   18   70
CONECT   19   20   21   22
CONECT   20   71   72   73
CONECT   21   74   75   76
CONECT   22   23   77   78
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   79
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   80
CONECT   31   32
CONECT   32   33   81   82
CONECT   33   34   48   83
CONECT   34   35
CONECT   35   36   46   84
CONECT   36   37   45
CONECT   37   38   38   85
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   86   87
CONECT   42   43   43
CONECT   43   44   88
CONECT   44   45   45
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   91
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52   92
CONECT   53   93
END

HMDB0002346
     RDKit          3D
Lactyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
  -12.1453    2.9089   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8029    1.4963   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6165    1.4599   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
2-Hydroxypropanoyl CoA	ChEBI
2-Hydroxypropanoyl coenzyme A	ChEBI
2-Hydroxypropionyl CoA	ChEBI
alpha-Hydroxypropanoyl CoA	ChEBI
alpha-Hydroxypropanoyl coenzyme A	ChEBI
alpha-Hydroxypropionyl CoA	ChEBI
alpha-Hydroxypropionyl coenzyme A	ChEBI
S-(2-Hydroxypropanoyl)coenzyme A	ChEBI
a-Hydroxypropanoyl CoA	Generator
Α-hydroxypropanoyl CoA	Generator
a-Hydroxypropanoyl coenzyme A	Generator
Α-hydroxypropanoyl coenzyme A	Generator
a-Hydroxypropionyl CoA	Generator
Α-hydroxypropionyl CoA	Generator
a-Hydroxypropionyl coenzyme A	Generator
Α-hydroxypropionyl coenzyme A	Generator
Lactoyl-CoA	MeSH
Lactoyl-coenzyme A	MeSH
S-(2-Hydroxypropanoate	HMDB
S-(2-Hydroxypropanoate)coenzyme A	HMDB
S-(2-Hydroxypropanoic acid	HMDB

Molecular Formula

C₂₄H₄₀N₇O₁₈P₃S

Average Mass

839.597

Monoisotopic Mass

839.136337737

IUPAC Name

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

Traditional Name

Lactyl-CoA

CAS Registry Number

1926-57-4

SMILES

CC(O)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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1

InChI Key

VIWKEBOLLIEAIL-FBMOWMAESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyacyl-CoA (CHEBI:15529 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.16 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-7.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	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	21	ChemAxon
Refractivity	178.4 m³·mol⁻¹	ChemAxon
Polarizability	73.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911000120-67567c499b200033fc89	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1913000000-2880cd112903aca6c4b4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1911000000-65d6e0ef607f387afcde	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00o0-5940241840-1e1c6de08baa3e0ac90a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-5920210110-fc11946e216856c6b515	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-6900100000-086bec841cbb335d8142	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-53880c404a023172e859	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01dl-2111105960-e55ec8d2822a51d2f968	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0149000000-c04cfe5a00964f1cb2c4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-0000000790-804439d9cea612a58f53	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9400103220-8f7d597039590144c6f1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f9b-4102404900-f0f5fef61e2f9028a526	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008382	L-Lactic acid	Lactyl-CoA	Not Available	Lactoyl-CoA:propanoate CoA-transferase	VMH	30371894
MMDBr0008383	Lactyl-CoA	Water	Not Available	Lactoyl-CoA dehydratase	VMH	30371894
MMDBr0038844	Lactyl-CoA	lactic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

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	7	Human ; Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

HMDB0002346

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022973

KNApSAcK ID

Not Available

Chemspider ID

2339466

KEGG Compound ID

C00827

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6636

PubChem Compound

3081970

PDB ID

Not Available

ChEBI ID

15529

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Lactyl-CoA (MMDBc0049901)

MOL for #<Metabolite:0x00007fe2d416e450>

3D MOL for #<Metabolite:0x00007fe2d416e450>

3D SDF for #<Metabolite:0x00007fe2d416e450>

3D-SDF for #<Metabolite:0x00007fe2d416e450>

PDB for #<Metabolite:0x00007fe2d416e450>

3D PDB for #<Metabolite:0x00007fe2d416e450>

SMILES for #<Metabolite:0x00007fe2d416e450>

INCHI for #<Metabolite:0x00007fe2d416e450>

Structure for #<Metabolite:0x00007fe2d416e450>

3D Structure for #<Metabolite:0x00007fe2d416e450>