MiMeDB: Showing metabocard for Methylmalonyl-CoA (MMDBc0031995)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:55 UTC

Update Date

2022-08-31 18:27:23 UTC

Metabolite ID

MMDBc0031995

Metabolite Identification

Common Name

Methylmalonyl-CoA

Description

NULL

Structure

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


  Mrv0541 02231219012D          

 55 57  0  0  1  0            999 V2000
    0.3282    2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0357    2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    3.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1896    0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    2.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2609    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    1.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    2.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.9117    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6933    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6824   -1.7504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6860   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8160   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.6958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -1.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899   -0.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8157   -0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 52 55  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END

HMDB0001269
     RDKit          3D
Methylmalonyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
   13.0444   -1.2484   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2427   -1.9168    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7527   -0.9503    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701    0.2537    1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   -1.5160    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630   -2.6641    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105   -3.9048    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633   -2.0313    1.5136 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200   -0.3143    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917    0.6078    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    0.3759    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645    0.5269    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    0.8779    1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.2691   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.5024    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.2650   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    0.4390    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.7877    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.2416    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.1964    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.4208   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    1.5631   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.6744   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    1.0952   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    2.1271   -2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    1.8051   -2.8619 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1118    0.3390   -3.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    2.6769   -4.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.3388   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.2059   -1.8404 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1841    1.3029   -3.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6874    0.2205    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321    0.3753    1.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8386    0.9036    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121   -0.0564    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7088    0.0165   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158    0.2424   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5419    0.2270   -2.2431 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5850   -0.0102   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9501   -0.1281   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4640    0.0130   -2.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7198   -0.3740   -0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1844   -0.5010    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8666   -0.3902    0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0454   -0.1400   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1284   -1.3999    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8617   -2.3147    1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -1.0060    1.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2336   -0.9135    3.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7977    0.9204   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    1.5318    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.1892    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.0370   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.6694   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    1.1205    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.9932   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.5783   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.2926   -2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  1
 37 86  1  1
 39 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
 48 91  1  6
 49 92  1  0
 50 93  1  1
 54 94  1  0
 55 95  1  0
M  END


  Mrv0541 02231219012D          

 55 57  0  0  1  0            999 V2000
    0.3282    2.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9299    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0357    2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    3.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1896    0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    2.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2609    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    1.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    2.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.9117    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    1.3602    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -1.7504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.6958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083   -1.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899   -0.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -1.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031995

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1

> <INCHI_KEY>
MZFOKIKEPGUZEN-PNEPRAIJSA-N

> <FORMULA>
C25H40N7O19P3S

> <MOLECULAR_WEIGHT>
867.607

> <EXACT_MASS>
867.131252359

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.35219926302744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-6.5444667387921704

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.82941451824599

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248176615517999

> <JCHEM_PKA_STRONGEST_BASIC>
4.974397514089584

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
183.12660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001269
     RDKit          3D
Methylmalonyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
   13.0444   -1.2484   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2427   -1.9168    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7527   -0.9503    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701    0.2537    1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   -1.5160    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630   -2.6641    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105   -3.9048    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633   -2.0313    1.5136 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200   -0.3143    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917    0.6078    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    0.3759    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645    0.5269    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    0.8779    1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.2691   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.5024    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.2650   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    0.4390    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.7877    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.2416    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.1964    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.4208   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    1.5631   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.6744   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    1.0952   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    2.1271   -2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    1.8051   -2.8619 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1118    0.3390   -3.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    2.6769   -4.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.3388   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.2059   -1.8404 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1841    1.3029   -3.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.3255   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    1.4472   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    0.2205    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321    0.3753    1.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8386    0.9036    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121   -0.0564    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7088    0.0165   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158    0.2424   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5419    0.2270   -2.2431 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5850   -0.0102   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9501   -0.1281   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4640    0.0130   -2.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7198   -0.3740   -0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1844   -0.5010    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8666   -0.3902    0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0454   -0.1400   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1284   -1.3999    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8617   -2.3147    1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -1.0060    1.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2336   -0.9135    3.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.8921    4.1056 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7942   -1.0666    5.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988   -3.2228    4.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -2.4047    3.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4291   -0.2058   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5954   -1.7992   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596   -1.2017   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1027   -2.6577    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -0.9194    3.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8948   -0.0925    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6633   -0.0543    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4468    0.6486    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4833    1.6784    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    0.0785   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -0.7865   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    0.9204   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    1.5318    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.1892    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.0370   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.6694   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    1.1205    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.9932   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.5783   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.2926   -2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    3.5736   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    2.8767    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    2.6107    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.0105   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.1202   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    3.3824   -4.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.3530   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.4511   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -0.2833    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    0.9912    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139    0.0875    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    0.4093   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0345    0.5774   -3.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3552   -0.4996   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8226   -0.7007    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8934   -1.8544    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8039   -2.2580    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406   -1.6972    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543   -3.9650    4.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.4532    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  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  6
  5 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  1
 37 86  1  1
 39 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
 48 91  1  6
 49 92  1  0
 50 93  1  1
 54 94  1  0
 55 95  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  N   UNK     0       0.613   4.411   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.769   4.037   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.736   3.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.123   5.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.198   2.709   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.933   4.888   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.941   4.302   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.818   2.090   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.560   5.684   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.648   2.709   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.354   1.559   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.090   4.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.220   3.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.104   1.443   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.363   1.695   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.425   4.486   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.302   2.233   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       5.459   4.384   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      -4.874   1.702   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -6.358   3.560   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.262   1.668   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.888   0.272   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.010   3.281   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -8.740   2.539   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -8.740  -0.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.761   3.935   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.163   2.566   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -8.740  -3.267   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -7.195  -3.267   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.747  -4.813   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.156  -3.267   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.861  -2.491   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.527  -3.261   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.186  -2.485   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.527  -4.806   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.534  -1.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.947  -3.199   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.193  -0.939   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.613  -2.423   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -1.954  -4.745   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.721  -3.193   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.056  -2.416   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.390  -3.186   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.731  -2.403   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       3.383  -4.731   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.065  -3.172   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.399  -2.396   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       8.734  -3.165   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      10.068  -2.389   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.402  -3.159   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.061  -0.844   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.736  -2.382   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.382  -4.704   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.070  -3.152   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.723  -0.837   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   12                                                  
CONECT   11    5                                                            
CONECT   12    6   16   10                                                  
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21   22   23                                             
CONECT   20   16   24                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52   53                                                  
CONECT   51   49                                                            
CONECT   52   50   54   55                                                  
CONECT   53   50                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0001269
HETATM    1  C1  UNL     1      13.044  -1.248  -1.107  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.243  -1.917   0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.753  -0.950   1.266  1.00  0.00           C  
HETATM    4  O1  UNL     1      13.970   0.254   1.035  1.00  0.00           O  
HETATM    5  O2  UNL     1      13.967  -1.516   2.529  1.00  0.00           O  
HETATM    6  C4  UNL     1      12.063  -2.664   0.673  1.00  0.00           C  
HETATM    7  O3  UNL     1      12.111  -3.905   0.393  1.00  0.00           O  
HETATM    8  S1  UNL     1      10.663  -2.031   1.514  1.00  0.00           S  
HETATM    9  C5  UNL     1      10.720  -0.314   1.900  1.00  0.00           C  
HETATM   10  C6  UNL     1      10.592   0.608   0.717  1.00  0.00           C  
HETATM   11  N1  UNL     1       9.336   0.376   0.007  1.00  0.00           N  
HETATM   12  C7  UNL     1       8.065   0.527   0.596  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.969   0.878   1.787  1.00  0.00           O  
HETATM   14  C8  UNL     1       6.849   0.269  -0.200  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.642   0.502   0.676  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.397   0.265  -0.051  1.00  0.00           N  
HETATM   17  C10 UNL     1       3.174   0.439   0.626  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.190   0.788   1.847  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.837   0.242   0.021  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.846   0.196   1.028  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.454   1.421  -0.855  1.00  0.00           C  
HETATM   22  C13 UNL     1       2.456   1.563  -1.966  1.00  0.00           C  
HETATM   23  C14 UNL     1       1.382   2.674  -0.006  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.066   1.095  -1.408  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.384   2.127  -2.235  1.00  0.00           O  
HETATM   26  P1  UNL     1      -1.906   1.805  -2.862  1.00  0.00           P  
HETATM   27  O8  UNL     1      -2.112   0.339  -3.127  1.00  0.00           O  
HETATM   28  O9  UNL     1      -2.070   2.677  -4.310  1.00  0.00           O  
HETATM   29  O10 UNL     1      -3.120   2.339  -1.819  1.00  0.00           O  
HETATM   30  P2  UNL     1      -4.384   1.206  -1.840  1.00  0.00           P  
HETATM   31  O11 UNL     1      -5.184   1.303  -3.123  1.00  0.00           O  
HETATM   32  O12 UNL     1      -3.701  -0.325  -1.708  1.00  0.00           O  
HETATM   33  O13 UNL     1      -5.432   1.447  -0.544  1.00  0.00           O  
HETATM   34  C16 UNL     1      -5.687   0.220   0.050  1.00  0.00           C  
HETATM   35  C17 UNL     1      -6.632   0.375   1.234  1.00  0.00           C  
HETATM   36  O14 UNL     1      -7.839   0.904   0.874  1.00  0.00           O  
HETATM   37  C18 UNL     1      -8.812  -0.056   0.910  1.00  0.00           C  
HETATM   38  N3  UNL     1      -9.709   0.016  -0.227  1.00  0.00           N  
HETATM   39  C19 UNL     1      -9.416   0.242  -1.517  1.00  0.00           C  
HETATM   40  N4  UNL     1     -10.542   0.227  -2.243  1.00  0.00           N  
HETATM   41  C20 UNL     1     -11.585  -0.010  -1.430  1.00  0.00           C  
HETATM   42  C21 UNL     1     -12.950  -0.128  -1.648  1.00  0.00           C  
HETATM   43  N5  UNL     1     -13.464   0.013  -2.963  1.00  0.00           N  
HETATM   44  N6  UNL     1     -13.720  -0.374  -0.575  1.00  0.00           N  
HETATM   45  C22 UNL     1     -13.184  -0.501   0.665  1.00  0.00           C  
HETATM   46  N7  UNL     1     -11.867  -0.390   0.896  1.00  0.00           N  
HETATM   47  C23 UNL     1     -11.045  -0.140  -0.167  1.00  0.00           C  
HETATM   48  C24 UNL     1      -8.128  -1.400   1.024  1.00  0.00           C  
HETATM   49  O15 UNL     1      -8.862  -2.315   1.772  1.00  0.00           O  
HETATM   50  C25 UNL     1      -6.885  -1.006   1.794  1.00  0.00           C  
HETATM   51  O16 UNL     1      -7.234  -0.914   3.138  1.00  0.00           O  
HETATM   52  P3  UNL     1      -6.252  -1.892   4.106  1.00  0.00           P  
HETATM   53  O17 UNL     1      -5.794  -1.067   5.294  1.00  0.00           O  
HETATM   54  O18 UNL     1      -7.099  -3.223   4.717  1.00  0.00           O  
HETATM   55  O19 UNL     1      -4.887  -2.405   3.225  1.00  0.00           O  
HETATM   56  H1  UNL     1      13.429  -0.206  -1.074  1.00  0.00           H  
HETATM   57  H2  UNL     1      13.595  -1.799  -1.880  1.00  0.00           H  
HETATM   58  H3  UNL     1      11.960  -1.202  -1.385  1.00  0.00           H  
HETATM   59  H4  UNL     1      14.103  -2.658   0.131  1.00  0.00           H  
HETATM   60  H5  UNL     1      14.337  -0.919   3.249  1.00  0.00           H  
HETATM   61  H6  UNL     1       9.895  -0.093   2.635  1.00  0.00           H  
HETATM   62  H7  UNL     1      11.663  -0.054   2.482  1.00  0.00           H  
HETATM   63  H8  UNL     1      11.447   0.649   0.051  1.00  0.00           H  
HETATM   64  H9  UNL     1      10.483   1.678   1.112  1.00  0.00           H  
HETATM   65  H10 UNL     1       9.402   0.079  -1.006  1.00  0.00           H  
HETATM   66  H11 UNL     1       6.881  -0.786  -0.557  1.00  0.00           H  
HETATM   67  H12 UNL     1       6.798   0.920  -1.111  1.00  0.00           H  
HETATM   68  H13 UNL     1       5.694   1.532   1.074  1.00  0.00           H  
HETATM   69  H14 UNL     1       5.728  -0.189   1.542  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.424  -0.037  -1.035  1.00  0.00           H  
HETATM   71  H16 UNL     1       1.751  -0.669  -0.595  1.00  0.00           H  
HETATM   72  H17 UNL     1       0.647   1.121   1.268  1.00  0.00           H  
HETATM   73  H18 UNL     1       3.411   1.993  -1.609  1.00  0.00           H  
HETATM   74  H19 UNL     1       2.647   0.578  -2.422  1.00  0.00           H  
HETATM   75  H20 UNL     1       2.089   2.293  -2.743  1.00  0.00           H  
HETATM   76  H21 UNL     1       1.707   3.574  -0.581  1.00  0.00           H  
HETATM   77  H22 UNL     1       0.334   2.877   0.291  1.00  0.00           H  
HETATM   78  H23 UNL     1       1.985   2.611   0.919  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.675   1.010  -0.588  1.00  0.00           H  
HETATM   80  H25 UNL     1       0.113   0.120  -1.912  1.00  0.00           H  
HETATM   81  H26 UNL     1      -1.396   3.382  -4.383  1.00  0.00           H  
HETATM   82  H27 UNL     1      -2.989  -0.353  -1.030  1.00  0.00           H  
HETATM   83  H28 UNL     1      -6.133  -0.451  -0.713  1.00  0.00           H  
HETATM   84  H29 UNL     1      -4.763  -0.283   0.410  1.00  0.00           H  
HETATM   85  H30 UNL     1      -6.116   0.991   2.001  1.00  0.00           H  
HETATM   86  H31 UNL     1      -9.414   0.087   1.827  1.00  0.00           H  
HETATM   87  H32 UNL     1      -8.388   0.409  -1.875  1.00  0.00           H  
HETATM   88  H33 UNL     1     -13.034   0.577  -3.703  1.00  0.00           H  
HETATM   89  H34 UNL     1     -14.355  -0.500  -3.202  1.00  0.00           H  
HETATM   90  H35 UNL     1     -13.823  -0.701   1.530  1.00  0.00           H  
HETATM   91  H36 UNL     1      -7.893  -1.854   0.049  1.00  0.00           H  
HETATM   92  H37 UNL     1      -9.804  -2.258   1.484  1.00  0.00           H  
HETATM   93  H38 UNL     1      -6.041  -1.697   1.621  1.00  0.00           H  
HETATM   94  H39 UNL     1      -6.454  -3.965   4.789  1.00  0.00           H  
HETATM   95  H40 UNL     1      -4.144  -2.453   3.875  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    6   59
CONECT    3    4    4    5
CONECT    5   60
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65
CONECT   12   13   13   14
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70
CONECT   17   18   18   19
CONECT   19   20   21   71
CONECT   20   72
CONECT   21   22   23   24
CONECT   22   73   74   75
CONECT   23   76   77   78
CONECT   24   25   79   80
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   81
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   82
CONECT   33   34
CONECT   34   35   83   84
CONECT   35   36   50   85
CONECT   36   37
CONECT   37   38   48   86
CONECT   38   39   47
CONECT   39   40   40   87
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43   88   89
CONECT   44   45   45
CONECT   45   46   90
CONECT   46   47   47
CONECT   48   49   50   91
CONECT   49   92
CONECT   50   51   93
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54   94
CONECT   55   95
END

HMDB0001269
     RDKit          3D
Methylmalonyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
   13.0444   -1.2484   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2427   -1.9168    0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7527   -0.9503    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701    0.2537    1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   -1.5160    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0630   -2.6641    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105   -3.9048    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633   -2.0313    1.5136 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200   -0.3143    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917    0.6078    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    0.3759    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645    0.5269    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    0.8779    1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.2691   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.5024    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.2650   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    0.4390    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.7877    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.2416    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.1964    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.4208   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    1.5631   -1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.6744   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    1.0952   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    2.1271   -2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    1.8051   -2.8619 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1118    0.3390   -3.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    2.6769   -4.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    2.3388   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.2059   -1.8404 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1841    1.3029   -3.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.3255   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    1.4472   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    0.2205    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321    0.3753    1.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8386    0.9036    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121   -0.0564    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7088    0.0165   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158    0.2424   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5419    0.2270   -2.2431 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5850   -0.0102   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9501   -0.1281   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4640    0.0130   -2.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7198   -0.3740   -0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1844   -0.5010    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8666   -0.3902    0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0454   -0.1400   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1284   -1.3999    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8617   -2.3147    1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -1.0060    1.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2336   -0.9135    3.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.8921    4.1056 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7942   -1.0666    5.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988   -3.2228    4.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -2.4047    3.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4291   -0.2058   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5954   -1.7992   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596   -1.2017   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1027   -2.6577    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -0.9194    3.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8948   -0.0925    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6633   -0.0543    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4468    0.6486    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4833    1.6784    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    0.0785   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -0.7865   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    0.9204   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    1.5318    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.1892    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.0370   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.6694   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    1.1205    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.9932   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.5783   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.2926   -2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    3.5736   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    2.8767    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    2.6107    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.0105   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.1202   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    3.3824   -4.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.3530   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.4511   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -0.2833    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    0.9912    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139    0.0875    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    0.4093   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0345    0.5774   -3.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3552   -0.4996   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8226   -0.7007    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8934   -1.8544    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8039   -2.2580    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406   -1.6972    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543   -3.9650    4.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -2.4532    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  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  6
  5 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  1
 37 86  1  1
 39 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
 48 91  1  6
 49 92  1  0
 50 93  1  1
 54 94  1  0
 55 95  1  0
M  END

Synonyms

Value	Source
(R)-Methylmalonyl-CoA	HMDB
(R)-Methylmalonyl-coenzyme A	HMDB
(S)-2-Methyl-3-oxopropanoyl-CoA	HMDB
(S)-Methyl-malonyl-CoA	HMDB
(S)-Methyl-malonyl-coenzyme A	HMDB
CH3-Malonyl-CoA	HMDB
CH3-Malonyl-coenzyme A	HMDB
D-Methylmalonyl-CoA	HMDB
D-Methylmalonyl-coenzyme A	HMDB
L-Methylmalonyl-CoA	HMDB
L-Methylmalonyl-coenzyme A	HMDB
Methyl-malonyl-coenzyme A	HMDB

Molecular Formula

C₂₅H₄₀N₇O₁₉P₃S

Average Mass

867.607

Monoisotopic Mass

867.131252359

IUPAC Name

(2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid

Traditional Name

(2S)-3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1

InChI Key

MZFOKIKEPGUZEN-PNEPRAIJSA-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
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
Alkyl phosphate
1,3-dicarbonyl compound
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary alcohol
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.57 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	-6.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	183.13 m³·mol⁻¹	ChemAxon
Polarizability	75.35 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-4911000020-3f5d871d28d1f2657e02	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1913000000-eb05e99fd73a630e7c4a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3911000000-ec1f0018f511db865738	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-017j-9811140550-4b48b6e3d5690659e256	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-4911110010-d9e5414e595f184f73ca	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-464114c146993e32adb3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000490-c603c70c007f70ef33b6	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9100001110-674e7f26ced429f76abf	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fia-6002504900-00628ec73e3d0c21b3b1	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000190-d1ac902744892ad8fd49	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900002540-5a0ea7d9050df0a16eac	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1159000000-73eadba5e764ea21f78b	2021-09-25	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
MMDBp0191725	Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial	Unknown	Q02252	Homo sapiens
MMDBp0191926	Methylmalonyl-CoA epimerase, mitochondrial	Enzyme	Q96PE7	Homo sapiens
MMDBp0191927	Methylmalonyl-CoA mutase, mitochondrial	Enzyme	P22033	Homo sapiens
MMDBp0191928	Propionyl-CoA carboxylase beta chain, mitochondrial	Enzyme	P05166	Homo sapiens
MMDBp0191929	Propionyl-CoA carboxylase alpha chain, mitochondrial	Enzyme	P05165	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0001681	Hydrogen Ion	Carbon dioxide	Not Available	Methylmalonyl Coenzyme A Decarboxylase	VMH	12123667 12955715
MMDBr0001682	Hydrogen Ion	Carbon dioxide	Malonyl-coa decarboxylase	Methylmalonyl Coenzyme A Decarboxylase, Mitochondrial	VMH	30371894
MMDBr0001683	Hydrogen Ion	Carbon dioxide	Malonyl-coa decarboxylase	Methylmalonyl Coenzyme A Decarboxylase, Peroxisomal	VMH	12123667 12955715
MMDBr0001684	R-Methylmalonyl-CoA	Methylmalonyl-CoA	Methylmalonyl coa epimerase	Methylmalonyl Coenzyme A Epimerase/Racemase	VMH	30371894
MMDBr0001973	Adenosine triphosphate	ADP	Propionyl coa carboxylase, alpha polypeptide	Propionyl Coenzyme A Carboxylase, Mitochondrial	VMH	3460076 8188292
MMDBr0002604	Water	Coenzyme A	Not Available	(S)-Methylmalonyl Coenzyme A Hydrolase	VMH	30371894
MMDBr0008267	R-Methylmalonyl-CoA	Methylmalonyl-CoA	Not Available	Methylmalonyl-CoA epimerase	VMH	30371894
MMDBr0010858	Methylmalonyl-CoA	Oxalacetic acid	Not Available	S 2 Methyl 3 oxopropanoyl CoA pyruvate carboxyltransferase	VMH	30371894
MMDBr0010931	Water	Coenzyme A	Not Available	(S)-Methylmalonyl-CoA hydrolase	VMH	30371894
MMDBr0010948	Adenosine triphosphate	ADP	Not Available	Propionyl-CoA carboxylase	VMH	30371894
MMDBr0016056	Hydrogen Ion	4-hydroxy-5-methyl-6-pentadecylpyran-2-one	Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11	Synthesis	RHEA	34755880
MMDBr0016057	Hydrogen Ion	4-hydroxy-5-methyl-6-pentadecylpyran-2-one	Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11	Synthesis	RHEA	34755880
MMDBr0016058	Hydrogen Ion	4-hydroxy-5-methyl-6-heptadecylpyran-2-one	Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11	Synthesis	RHEA	34755880
MMDBr0016059	Hydrogen Ion	4-hydroxy-5-methyl-6-heptadecylpyran-2-one	Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11	Synthesis	RHEA	34755880
MMDBr0018591	Succinyl-CoA	Methylmalonyl-CoA	Methylmalonyl-CoA mutase	Interconversion of succinyl-CoA and methylmalonyl-CoA	PathBank	31602464
MMDBr0018592	Hydrogen Ion	Carbon dioxide	Methylmalonyl-CoA decarboxylase	Carboxylation	PathBank	31602464
MMDBr0025931	propanoyl-CoA	Methylmalonyl-CoA	Biotin-dependent acetyl-/propionyl-coenzyme A carboxylase beta5 subunit	Carboxylation	RHEA	34755880
MMDBr0025932	propanoyl-CoA	Methylmalonyl-CoA	Biotin-dependent acetyl-/propionyl-coenzyme A carboxylase beta5 subunit	Carboxylation	RHEA	34755880
MMDBr0038782	Methylmalonyl-CoA	Methylmalonic 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	Proteobacteria	131	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human pleural fluid plaque; Human unknown	Unknown; Metabolic reconstruction
Bacteria	Actinobacteria	85	Human feces; Human ; Human pleural fluid plaque; Human dental plaque; Human sputum; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	121	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	237	Human ; Human feces; Pig ; Human stool; Human subgingival plaque; Cattle	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	5	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Spirochaetes	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

HMDB0001269

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022523

KNApSAcK ID

Not Available

Chemspider ID

388424

KEGG Compound ID

C00683

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15466

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Morrow G 3rd, Barness LA, Cardinale GJ, Abeles RH, Flaks JG: Congenital methylmalonic acidemia: enzymatic evidence for two forms of the disease. Proc Natl Acad Sci U S A. 1969 May;63(1):191-7. doi: 10.1073/pnas.63.1.191. [PubMed:5257962 ]
Shevell MI, Matiaszuk N, Ledley FD, Rosenblatt DS: Varying neurological phenotypes among muto and mut- patients with methylmalonylCoA mutase deficiency. Am J Med Genet. 1993 Mar 1;45(5):619-24. doi: 10.1002/ajmg.1320450521. [PubMed:7681251 ]
Ludwig ML, Matthews RG: Structure-based perspectives on B12-dependent enzymes. Annu Rev Biochem. 1997;66:269-313. doi: 10.1146/annurev.biochem.66.1.269. [PubMed:9242908 ]
Gu P, Welch WH, Guo L, Schegg KM, Blomquist GJ: Characterization of a novel microsomal fatty acid synthetase (FAS) compared to a cytosolic FAS in the housefly, Musca domestica. Comp Biochem Physiol B Biochem Mol Biol. 1997 Oct;118(2):447-56. doi: 10.1016/s0305-0491(97)00112-0. [PubMed:9440236 ]
Rincon A, Aguado C, Desviat LR, Sanchez-Alcudia R, Ugarte M, Perez B: Propionic and methylmalonic acidemia: antisense therapeutics for intronic variations causing aberrantly spliced messenger RNA. Am J Hum Genet. 2007 Dec;81(6):1262-70. doi: 10.1086/522376. [PubMed:17966092 ]
Loewy AD, Niles KM, Anastasio N, Watkins D, Lavoie J, Lerner-Ellis JP, Pastinen T, Trasler JM, Rosenblatt DS: Epigenetic modification of the gene for the vitamin B(12) chaperone MMACHC can result in increased tumorigenicity and methionine dependence. Mol Genet Metab. 2009 Apr;96(4):261-7. doi: 10.1016/j.ymgme.2008.12.011. Epub 2009 Feb 5. [PubMed:19200761 ]
Quadros EV: Advances in the understanding of cobalamin assimilation and metabolism. Br J Haematol. 2010 Jan;148(2):195-204. doi: 10.1111/j.1365-2141.2009.07937.x. Epub 2009 Oct 12. [PubMed:19832808 ]
Watkins D, Rosenblatt DS: Inborn errors of cobalamin absorption and metabolism. Am J Med Genet C Semin Med Genet. 2011 Feb 15;157C(1):33-44. doi: 10.1002/ajmg.c.30288. Epub 2011 Feb 10. [PubMed:21312325 ]

Showing metabocard for Methylmalonyl-CoA (MMDBc0031995)

MOL for #<Metabolite:0x000055d24ae0f660>

3D MOL for #<Metabolite:0x000055d24ae0f660>

3D SDF for #<Metabolite:0x000055d24ae0f660>

3D-SDF for #<Metabolite:0x000055d24ae0f660>

PDB for #<Metabolite:0x000055d24ae0f660>

3D PDB for #<Metabolite:0x000055d24ae0f660>

SMILES for #<Metabolite:0x000055d24ae0f660>

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Structure for #<Metabolite:0x000055d24ae0f660>

3D Structure for #<Metabolite:0x000055d24ae0f660>