Hmdb loader

Showing metabocard for Methylcobalamin (HMDB0002274)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:45 UTC
Update Date2021-10-13 04:38:32 UTC
HMDB IDHMDB0002274
Secondary Accession Numbers
  • HMDB02274
Metabolite Identification
Common NameMethylcobalamin
DescriptionThe name vitamin B12 is used in two different ways. In a broad sense it refers to a group of cobalt-containing compounds known as cobalamins - cyanocobalamin (an artifact formed as a result of the use of cyanide in the purification procedures), hydroxocobalamin and the two coenzyme forms of B12, methylcobalamin (MeB12) and 5-deoxyadenosylcobalamin (adenosylcobalamin - AdoB12). In a more specific way, the term B12 is used to refer to only one of these forms, cyanocobalamin, which is the principal B12 form used for foods and in nutritional supplements. B12 cannot be made by plants or by animals, as the only type of organisms that have the enzymes required for the synthesis of B12 are bacteria and archaea. The total synthesis of B12 was reported in 1973 by Robert Burns Woodward, and remains one of the classic feats of total synthesis. Cyanocobalamin is a vitamin commonly known as vitamin B12 (or B12 for short).
Structure
Data?1582752240
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002274 (Methylcobalamin)


  Mrv1652307191923402D          

 93104  0  0  1  0            999 V2000
   18.6458   -7.9868    0.0000 Co  0  7  0  0  0  0  0  0  0  0  0  0
   17.9385   -9.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8266   -8.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8266   -7.1873    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.9385   -6.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2261   -6.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3797   -6.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   -7.1873    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.3282   -7.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7424   -8.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3282   -8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   -8.8854    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3797   -9.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1170  -10.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2394  -10.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0071  -11.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1294  -12.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   -9.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3473  -10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4811   -9.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8678   -5.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   -5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   -5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -10.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -10.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0149   -8.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2180   -8.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0149   -7.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2180   -7.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2261  -10.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   -6.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4237   -6.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1382   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8526   -6.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8526   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5671   -6.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1170   -5.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8316   -4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8316   -3.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5460   -5.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1170   -6.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9195   -6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -5.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905   -6.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339   -9.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9195   -9.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -9.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905   -9.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2885  -13.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9676  -13.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9230  -14.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6980  -12.9344    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.1066  -14.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5297  -14.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2748  -15.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4498  -15.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9649  -16.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3004  -16.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8623  -14.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8623  -13.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1949  -14.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4102  -14.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5116  -11.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7973  -11.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0827  -11.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7973  -12.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0827  -12.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5116  -10.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2261  -10.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0827  -13.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7971  -14.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9721  -15.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7971  -15.0199    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2096  -15.7344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.4840  -12.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8971  -12.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339   -6.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9830   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3807  -14.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5695  -14.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2193   -5.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5017   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4953   -3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066   -3.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2041  -14.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1118  -13.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6618  -15.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6470   -6.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 24  2  2  0  0  0  0
  2  3  1  0  0  0  0
 71  2  1  0  0  0  0
 26  3  1  0  0  0  0
 28  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  5 22  1  0  0  0  0
  6 84  1  6  0  0  0
 80  6  1  0  0  0  0
 22  7  2  0  0  0  0
  7  8  1  0  0  0  0
 41  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 31  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 24 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 41 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  1  0  0  0
 28 80  1  0  0  0  0
 28 29  1  6  0  0  0
 71 30  1  1  0  0  0
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 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
 41 37  1  1  0  0  0
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 80 42  1  1  0  0  0
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 48 50  1  0  0  0  0
 90 51  2  0  0  0  0
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 53 82  2  0  0  0  0
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 56 61  1  0  0  0  0
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 63 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 61 63  1  0  0  0  0
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 63 64  1  1  0  0  0
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 72 74  1  6  0  0  0
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 80 81  1  0  0  0  0
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  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 93  1  1  0  0  0
  1 54  1  0  0  0  0
M  CHG  6   1  -3   4   1   8   1  12   1  54   1  77  -1
M  END
Download

3D MOL for HMDB0002274 (Methylcobalamin)

HMDB0002274
     RDKit          3D
Methylcobalamin
183194  0  0  0  0  0  0  0  0999 V2000
   -7.5052    1.1455    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5658    0.4160   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327    0.2134   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -0.7828   -2.2007 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4637   -0.6661   -3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.3712   -4.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -2.4734   -4.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695   -3.1334   -3.8962 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.5679   -4.0482   -4.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4181   -5.0303   -4.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2982   -6.3464   -4.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3002   -4.8255   -3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0721   -3.8242   -2.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1544   -3.3225   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2559   -4.3462   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3468   -4.7061   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9538   -5.3741    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6701   -6.4064    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9646   -5.0241    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5114   -5.5659   -2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0855   -6.6778   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4726   -6.1117   -3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601   -7.6401   -4.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9016   -8.1515   -5.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1816   -7.7191   -6.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8876   -9.0376   -5.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9048   -9.4585   -5.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7307  -11.0037   -6.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3753  -11.4313   -6.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0484  -11.6538   -4.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0308  -11.6149   -3.5357 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7742  -11.9463   -2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082  -12.7065   -3.7826 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.3266  -10.1806   -3.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -9.9842   -2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616   -9.6091   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9591  -10.6277    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824  -10.2863    1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7473   -8.3024   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -7.9968   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -8.7971   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805   -8.0116   -3.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -6.5693   -1.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -5.6634   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -4.3857   -1.5664 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5725   -4.5149   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -3.5097   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -3.8242   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -2.7732   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3732   -4.6032   -9.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -3.1028   -5.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6427   -4.0335   -5.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0185   -0.5084   -3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
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 89181  1  0
 91182  1  0
 91183  1  0
M  CHG  6   4   1   8   1  33  -1  45   1  54  -3  56   1
M  END
Download

3D SDF for HMDB0002274 (Methylcobalamin)


  Mrv1652307191923402D          

 93104  0  0  1  0            999 V2000
   18.6458   -7.9868    0.0000 Co  0  7  0  0  0  0  0  0  0  0  0  0
   17.9385   -9.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8266   -8.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8266   -7.1873    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.9385   -6.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2261   -6.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3797   -6.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   -7.1873    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.3282   -7.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7424   -8.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3282   -8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   -8.8854    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3797   -9.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1170  -10.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2394  -10.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0071  -11.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1294  -12.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   -9.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3473  -10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4811   -9.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8678   -5.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   -5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   -5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -10.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -10.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0149   -8.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2180   -8.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0149   -7.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2180   -7.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2261  -10.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   -6.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4237   -6.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1382   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8526   -6.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8526   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5671   -6.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1170   -5.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8316   -4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8316   -3.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5460   -5.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1170   -6.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9195   -6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -5.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905   -6.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339   -9.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9195   -9.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -9.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2051   -8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905   -9.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2885  -13.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9676  -13.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9230  -14.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6980  -12.9344    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.1066  -14.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5297  -14.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2748  -15.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4498  -15.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9649  -16.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3004  -16.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8623  -14.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8623  -13.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1949  -14.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4102  -14.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5116  -11.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7973  -11.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0827  -11.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7973  -12.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0827  -12.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5116  -10.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2261  -10.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0827  -13.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7971  -14.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3682  -14.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9721  -15.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7971  -15.0199    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2096  -15.7344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.4840  -12.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8971  -12.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339   -6.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9830   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3807  -14.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5695  -14.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2193   -5.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5017   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4953   -3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066   -3.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2041  -14.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1118  -13.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6618  -15.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3927  -14.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6470   -6.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 24  2  2  0  0  0  0
  2  3  1  0  0  0  0
 71  2  1  0  0  0  0
 26  3  1  0  0  0  0
 28  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  5 22  1  0  0  0  0
  6 84  1  6  0  0  0
 80  6  1  0  0  0  0
 22  7  2  0  0  0  0
  7  8  1  0  0  0  0
 41  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 31  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 24 13  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 28  1  0  0  0  0
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 28 29  1  6  0  0  0
 71 30  1  1  0  0  0
 31 41  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 41 37  1  1  0  0  0
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 71  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 90 51  2  0  0  0  0
 51 54  1  0  0  0  0
 51 53  1  0  0  0  0
 52 55  1  0  0  0  0
 52 54  2  0  0  0  0
 53 82  2  0  0  0  0
 55 53  1  0  0  0  0
 56 55  1  1  0  0  0
 56 61  1  0  0  0  0
 56 57  1  0  0  0  0
 58 57  1  0  0  0  0
 63 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 61 63  1  0  0  0  0
 61 62  1  1  0  0  0
 63 64  1  1  0  0  0
 76 64  1  0  0  0  0
 70 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
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 72 69  1  0  0  0  0
 71 70  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  6  0  0  0
 76 73  1  0  0  0  0
 76 75  2  0  0  0  0
 76 77  1  0  0  0  0
 80 81  1  0  0  0  0
 82 89  1  0  0  0  0
 89 83  2  0  0  0  0
 90 83  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 88  1  0  0  0  0
 86 87  2  0  0  0  0
 83 92  1  0  0  0  0
 89 91  1  0  0  0  0
  8  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 93  1  1  0  0  0
  1 54  1  0  0  0  0
M  CHG  6   1  -3   4   1   8   1  12   1  54   1  77  -1
M  END
> <DATABASE_ID>
HMDB0002274

> <DATABASE_NAME>
hmdb

> <SMILES>
C1(CC[C@@]2([C@@H](CC(N)=O)[C@@]3([C@@]4([N+]5=C([C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2N3[Co-3]568([N+]2=CN([C@H]3O[C@@H]([C@@H](OP(O[C@@H](CN1)C)([O-])=O)[C@H]3O)CO)C1=CC(C)=C(C=C21)C)C)[C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C)[H])C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
JEWJRMKHSMTXPP-WZHZPDAFSA-L

> <FORMULA>
C63H91CoN13O14P

> <MOLECULAR_WEIGHT>
1344.3823

> <EXACT_MASS>
1343.587806391

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
135.9251303017508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-1,5,6,17,23,28,31,31,36,38,41,42-dodecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate

> <JCHEM_LOGP>
-13.88479676588698

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.579386323469642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8190893728359194

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4426613958262743

> <JCHEM_POLAR_SURFACE_AREA>
416.99999999999994

> <JCHEM_REFRACTIVITY>
342.7936000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-1,5,6,17,23,28,31,31,36,38,41,42-dodecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002274 (Methylcobalamin)

HMDB0002274
     RDKit          3D
Methylcobalamin
183194  0  0  0  0  0  0  0  0999 V2000
   -7.5052    1.1455    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5658    0.4160   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327    0.2134   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -0.7828   -2.2007 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4637   -0.6661   -3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.3712   -4.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145   -2.4734   -4.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695   -3.1334   -3.8962 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.5679   -4.0482   -4.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4181   -5.0303   -4.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2982   -6.3464   -4.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3002   -4.8255   -3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0721   -3.8242   -2.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1544   -3.3225   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2559   -4.3462   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3468   -4.7061   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9538   -5.3741    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6701   -6.4064    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9646   -5.0241    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5114   -5.5659   -2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0855   -6.6778   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4726   -6.1117   -3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601   -7.6401   -4.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9016   -8.1515   -5.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1816   -7.7191   -6.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8876   -9.0376   -5.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9048   -9.4585   -5.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59142  1  0
 60143  1  0
 60144  1  0
 62145  1  0
 62146  1  0
 65147  1  0
 65148  1  0
 65149  1  0
 66150  1  0
 66151  1  0
 68152  1  0
 68153  1  0
 71154  1  0
 71155  1  0
 71156  1  0
 72157  1  0
 73158  1  0
 73159  1  0
 74160  1  0
 74161  1  0
 76162  1  0
 76163  1  0
 79164  1  0
 79165  1  0
 79166  1  0
 80167  1  0
 80168  1  0
 80169  1  0
 81170  1  0
 82171  1  0
 82172  1  0
 83173  1  0
 83174  1  0
 85175  1  0
 85176  1  0
 88177  1  0
 88178  1  0
 88179  1  0
 89180  1  0
 89181  1  0
 91182  1  0
 91183  1  0
M  CHG  6   4   1   8   1  33  -1  45   1  54  -3  56   1
M  END
Download

PDB for HMDB0002274 (Methylcobalamin)

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1 Co   UNK     0      34.805 -14.909   0.000  0.00  0.00          Co-3
HETATM    2  C   UNK     0      33.485 -18.086   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      33.276 -16.586   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      33.276 -13.416   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0      33.485 -11.916   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.155 -11.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.175 -11.916   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      36.408 -13.416   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      37.946 -13.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.719 -15.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.946 -16.316   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      36.408 -16.586   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0      36.175 -18.086   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.552 -18.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.780 -20.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.213 -20.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.442 -22.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.657 -17.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.848 -18.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.098 -17.171   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.953 -10.575   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.861 -11.151   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.861  -9.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.861 -18.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.861 -20.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.761 -16.316   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      30.274 -15.917   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      31.761 -13.648   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.274 -14.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.155 -20.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.657 -12.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.991 -11.525   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.325 -12.295   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.658 -11.525   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      42.658  -9.985   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      43.992 -12.295   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      37.552  -9.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.886  -8.903   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      38.886  -7.363   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      40.219  -9.673   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      37.552 -11.213   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.716 -13.065   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.383 -12.295   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      28.383 -10.755   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      27.049 -13.065   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      31.050 -17.715   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.716 -18.485   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.383 -17.715   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      28.383 -16.175   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      27.049 -18.485   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      37.872 -25.220   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.406 -24.860   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.190 -26.600   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      36.770 -24.144   0.000  0.00  0.00           N+1
HETATM   55  N   UNK     0      35.666 -26.378   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      34.589 -27.483   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      34.113 -28.947   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      32.573 -28.947   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.668 -30.193   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      32.294 -31.600   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      33.343 -26.577   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      33.343 -25.037   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      32.097 -27.483   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      30.632 -27.007   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      30.822 -21.107   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.488 -21.877   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      28.154 -21.107   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0      29.488 -23.417   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      28.154 -24.187   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      30.822 -19.567   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      32.155 -18.797   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      28.154 -25.727   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      29.488 -26.497   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      26.821 -26.497   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      27.948 -28.037   0.000  0.00  0.00           O+0
HETATM   76  P   UNK     0      29.488 -28.037   0.000  0.00  0.00           P+0
HETATM   77  O   UNK     0      30.258 -29.371   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0      38.237 -23.366   0.000  0.00  0.00           O+0
HETATM   79  N   UNK     0      40.875 -22.970   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      31.050 -12.295   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      29.835 -11.374   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      38.044 -27.882   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      40.263 -26.402   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      32.143  -9.673   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      30.803  -8.913   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      30.791  -7.373   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      29.452  -6.614   0.000  0.00  0.00           O+0
HETATM   88  N   UNK     0      32.119  -6.593   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      39.581 -27.782   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      39.409 -25.120   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      40.435 -29.063   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      41.800 -26.302   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      34.808 -12.914   0.000  0.00  0.00           C+0
CONECT    1    3    8    4   12                                             
CONECT    1   93   54                                   
CONECT    2   24    3   71                                                  
CONECT    3    1    2   26                                                  
CONECT    4   28    5    1                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5   84   80                                                  
CONECT    7   22    8   41                                                  
CONECT    8    7    9    1                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13    1                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   78   79                                                  
CONECT   18   11   14   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   41                                                            
CONECT   22    5    7   23                                                  
CONECT   23   22                                                            
CONECT   24    2   13   25                                                  
CONECT   25   24                                                            
CONECT   26    3   46   28   27                                             
CONECT   27   26                                                            
CONECT   28    4   26   80   29                                             
CONECT   29   28                                                            
CONECT   30   71                                                            
CONECT   31    9   41   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   38   41                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    7   21   31   37                                             
CONECT   42   80   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   26   71   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   90   54   53                                                  
CONECT   52   55   54                                                       
CONECT   53   51   82   55                                                  
CONECT   54   51   52    1                                                  
CONECT   55   52   53   56                                                  
CONECT   56   55   61   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   63   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   56   63   62                                                  
CONECT   62   61                                                            
CONECT   63   58   61   64                                                  
CONECT   64   63   76                                                       
CONECT   65   70   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   72                                                       
CONECT   70   65   71                                                       
CONECT   71    2   30   46   70                                             
CONECT   72   69   73   74                                                  
CONECT   73   72   76                                                       
CONECT   74   72                                                            
CONECT   75   76                                                            
CONECT   76   64   73   75   77                                             
CONECT   77   76                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80    6   28   42   81                                             
CONECT   81   80                                                            
CONECT   82   53   89                                                       
CONECT   83   89   90   92                                                  
CONECT   84    6   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   88   87                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   82   83   91                                                  
CONECT   90   51   83                                                       
CONECT   91   89                                                            
CONECT   92   83                                                            
CONECT   93    1                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  208    0
END
Download

3D PDB for HMDB0002274 (Methylcobalamin)

COMPND    HMDB0002274
HETATM    1  C1  UNL     1      -7.505   1.145   0.649  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.566   0.416  -0.627  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.433   0.213  -1.371  1.00  0.00           C  
HETATM    4  N1  UNL     1      -6.383  -0.783  -2.201  1.00  0.00           N1+
HETATM    5  C4  UNL     1      -5.464  -0.666  -3.074  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.435  -1.371  -4.233  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.114  -2.473  -4.619  1.00  0.00           C  
HETATM    8  N2  UNL     1      -6.970  -3.133  -3.896  1.00  0.00           N1+
HETATM    9  C7  UNL     1      -7.568  -4.048  -4.586  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.418  -5.030  -4.058  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.298  -6.346  -4.666  1.00  0.00           C  
HETATM   12  C10 UNL     1      -9.300  -4.825  -3.036  1.00  0.00           C  
HETATM   13  N3  UNL     1      -9.072  -3.824  -2.215  1.00  0.00           N  
HETATM   14  C11 UNL     1     -10.154  -3.322  -1.457  1.00  0.00           C  
HETATM   15  C12 UNL     1     -11.256  -4.346  -1.879  1.00  0.00           C  
HETATM   16  C13 UNL     1     -12.347  -4.706  -0.808  1.00  0.00           C  
HETATM   17  C14 UNL     1     -11.954  -5.374   0.461  1.00  0.00           C  
HETATM   18  N4  UNL     1     -12.670  -6.406   0.940  1.00  0.00           N  
HETATM   19  O1  UNL     1     -10.965  -5.024   1.142  1.00  0.00           O  
HETATM   20  C15 UNL     1     -10.511  -5.566  -2.597  1.00  0.00           C  
HETATM   21  C16 UNL     1     -10.085  -6.678  -1.570  1.00  0.00           C  
HETATM   22  C17 UNL     1     -11.473  -6.112  -3.761  1.00  0.00           C  
HETATM   23  C18 UNL     1     -11.660  -7.640  -4.083  1.00  0.00           C  
HETATM   24  C19 UNL     1     -10.902  -8.152  -5.246  1.00  0.00           C  
HETATM   25  O2  UNL     1     -11.182  -7.719  -6.390  1.00  0.00           O  
HETATM   26  N5  UNL     1      -9.888  -9.038  -5.040  1.00  0.00           N  
HETATM   27  C20 UNL     1      -8.905  -9.459  -5.995  1.00  0.00           C  
HETATM   28  C21 UNL     1      -8.731 -11.004  -6.030  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.375 -11.431  -6.660  1.00  0.00           C  
HETATM   30  O3  UNL     1      -9.048 -11.654  -4.773  1.00  0.00           O  
HETATM   31  P1  UNL     1      -8.031 -11.615  -3.536  1.00  0.00           P  
HETATM   32  O4  UNL     1      -8.774 -11.946  -2.315  1.00  0.00           O  
HETATM   33  O5  UNL     1      -6.908 -12.707  -3.783  1.00  0.00           O1-
HETATM   34  O6  UNL     1      -7.327 -10.181  -3.427  1.00  0.00           O  
HETATM   35  C23 UNL     1      -6.411  -9.984  -2.315  1.00  0.00           C  
HETATM   36  C24 UNL     1      -7.162  -9.609  -1.008  1.00  0.00           C  
HETATM   37  C25 UNL     1      -6.959 -10.628   0.142  1.00  0.00           C  
HETATM   38  O7  UNL     1      -7.782 -10.286   1.250  1.00  0.00           O  
HETATM   39  O8  UNL     1      -6.747  -8.302  -0.601  1.00  0.00           O  
HETATM   40  C26 UNL     1      -5.488  -7.997  -1.209  1.00  0.00           C  
HETATM   41  C27 UNL     1      -5.439  -8.797  -2.533  1.00  0.00           C  
HETATM   42  O9  UNL     1      -5.780  -8.012  -3.667  1.00  0.00           O  
HETATM   43  N6  UNL     1      -5.331  -6.569  -1.348  1.00  0.00           N  
HETATM   44  C28 UNL     1      -6.325  -5.663  -1.469  1.00  0.00           C  
HETATM   45  N7  UNL     1      -5.905  -4.386  -1.566  1.00  0.00           N1+
HETATM   46  C29 UNL     1      -4.572  -4.515  -1.462  1.00  0.00           C  
HETATM   47  C30 UNL     1      -3.606  -3.510  -1.426  1.00  0.00           C  
HETATM   48  C31 UNL     1      -2.196  -3.824  -1.320  1.00  0.00           C  
HETATM   49  C32 UNL     1      -1.078  -2.773  -1.273  1.00  0.00           C  
HETATM   50  C33 UNL     1      -1.839  -5.213  -1.253  1.00  0.00           C  
HETATM   51  C34 UNL     1      -0.419  -5.660  -1.179  1.00  0.00           C  
HETATM   52  C35 UNL     1      -2.849  -6.213  -1.250  1.00  0.00           C  
HETATM   53  C36 UNL     1      -4.200  -5.846  -1.352  1.00  0.00           C  
HETATM   54 CO1  UNL     1      -7.311  -2.686  -1.822  1.00  0.00          CO3-
HETATM   55  C37 UNL     1      -7.092  -2.790   0.484  1.00  0.00           C  
HETATM   56  N8  UNL     1      -8.917  -1.298  -1.474  1.00  0.00           N1+
HETATM   57  C38 UNL     1      -8.807  -0.113  -0.997  1.00  0.00           C  
HETATM   58  C39 UNL     1     -10.126   0.515  -0.871  1.00  0.00           C  
HETATM   59  C40 UNL     1     -10.410   1.737  -1.820  1.00  0.00           C  
HETATM   60  C41 UNL     1      -9.603   3.028  -1.489  1.00  0.00           C  
HETATM   61  C42 UNL     1     -10.188   4.243  -2.094  1.00  0.00           C  
HETATM   62  N9  UNL     1     -11.325   4.773  -1.602  1.00  0.00           N  
HETATM   63  O10 UNL     1      -9.633   4.812  -3.060  1.00  0.00           O  
HETATM   64  C43 UNL     1     -11.086  -0.762  -0.884  1.00  0.00           C  
HETATM   65  C44 UNL     1     -12.490  -0.493  -1.522  1.00  0.00           C  
HETATM   66  C45 UNL     1     -11.283  -1.156   0.660  1.00  0.00           C  
HETATM   67  C46 UNL     1     -12.410  -1.952   1.206  1.00  0.00           C  
HETATM   68  N10 UNL     1     -13.711  -1.681   0.987  1.00  0.00           N  
HETATM   69  O11 UNL     1     -12.184  -2.837   2.061  1.00  0.00           O  
HETATM   70  C47 UNL     1     -10.208  -1.759  -1.779  1.00  0.00           C  
HETATM   71  C48 UNL     1     -10.363  -1.548  -3.342  1.00  0.00           C  
HETATM   72  C49 UNL     1      -7.223  -3.940  -6.016  1.00  0.00           C  
HETATM   73  C50 UNL     1      -8.384  -3.353  -6.902  1.00  0.00           C  
HETATM   74  C51 UNL     1      -9.535  -4.331  -7.274  1.00  0.00           C  
HETATM   75  C52 UNL     1     -10.326  -3.897  -8.450  1.00  0.00           C  
HETATM   76  N11 UNL     1     -10.993  -2.732  -8.463  1.00  0.00           N  
HETATM   77  O12 UNL     1     -10.373  -4.603  -9.483  1.00  0.00           O  
HETATM   78  C53 UNL     1      -5.903  -3.103  -5.925  1.00  0.00           C  
HETATM   79  C54 UNL     1      -5.662  -2.121  -7.130  1.00  0.00           C  
HETATM   80  C55 UNL     1      -4.643  -4.034  -5.819  1.00  0.00           C  
HETATM   81  C56 UNL     1      -4.413   0.219  -2.598  1.00  0.00           C  
HETATM   82  C57 UNL     1      -3.562   1.046  -3.640  1.00  0.00           C  
HETATM   83  C58 UNL     1      -2.445   0.268  -4.417  1.00  0.00           C  
HETATM   84  C59 UNL     1      -1.352   1.138  -4.899  1.00  0.00           C  
HETATM   85  N12 UNL     1      -1.582   2.070  -5.840  1.00  0.00           N  
HETATM   86  O13 UNL     1      -0.189   1.014  -4.453  1.00  0.00           O  
HETATM   87  C60 UNL     1      -5.156   0.989  -1.431  1.00  0.00           C  
HETATM   88  C61 UNL     1      -5.479   2.471  -1.844  1.00  0.00           C  
HETATM   89  C62 UNL     1      -4.313   0.962  -0.095  1.00  0.00           C  
HETATM   90  C63 UNL     1      -2.920   1.475  -0.155  1.00  0.00           C  
HETATM   91  N13 UNL     1      -2.556   2.604   0.481  1.00  0.00           N  
HETATM   92  O14 UNL     1      -2.015   0.850  -0.753  1.00  0.00           O  
HETATM   93  H1  UNL     1      -6.735   0.710   1.282  1.00  0.00           H  
HETATM   94  H2  UNL     1      -8.402   1.061   1.257  1.00  0.00           H  
HETATM   95  H3  UNL     1      -7.317   2.206   0.515  1.00  0.00           H  
HETATM   96  H4  UNL     1      -4.827  -1.004  -4.904  1.00  0.00           H  
HETATM   97  H5  UNL     1      -7.280  -6.554  -4.992  1.00  0.00           H  
HETATM   98  H6  UNL     1      -8.530  -7.141  -3.971  1.00  0.00           H  
HETATM   99  H7  UNL     1      -8.937  -6.415  -5.534  1.00  0.00           H  
HETATM  100  H8  UNL     1      -9.891  -3.467  -0.413  1.00  0.00           H  
HETATM  101  H9  UNL     1     -11.833  -3.814  -2.642  1.00  0.00           H  
HETATM  102  H10 UNL     1     -13.096  -5.336  -1.293  1.00  0.00           H  
HETATM  103  H11 UNL     1     -12.874  -3.794  -0.551  1.00  0.00           H  
HETATM  104  H12 UNL     1     -13.448  -6.721   0.454  1.00  0.00           H  
HETATM  105  H13 UNL     1     -12.409  -6.837   1.770  1.00  0.00           H  
HETATM  106  H14 UNL     1      -9.430  -7.417  -2.015  1.00  0.00           H  
HETATM  107  H15 UNL     1     -10.953  -7.216  -1.193  1.00  0.00           H  
HETATM  108  H16 UNL     1      -9.557  -6.264  -0.711  1.00  0.00           H  
HETATM  109  H17 UNL     1     -12.490  -5.787  -3.540  1.00  0.00           H  
HETATM  110  H18 UNL     1     -11.246  -5.593  -4.689  1.00  0.00           H  
HETATM  111  H19 UNL     1     -11.441  -8.252  -3.213  1.00  0.00           H  
HETATM  112  H20 UNL     1     -12.714  -7.827  -4.309  1.00  0.00           H  
HETATM  113  H21 UNL     1      -9.779  -9.365  -4.131  1.00  0.00           H  
HETATM  114  H22 UNL     1      -9.128  -9.097  -7.005  1.00  0.00           H  
HETATM  115  H23 UNL     1      -7.967  -8.998  -5.681  1.00  0.00           H  
HETATM  116  H24 UNL     1      -9.507 -11.360  -6.713  1.00  0.00           H  
HETATM  117  H25 UNL     1      -7.322 -12.520  -6.733  1.00  0.00           H  
HETATM  118  H26 UNL     1      -6.539 -11.081  -6.051  1.00  0.00           H  
HETATM  119  H27 UNL     1      -7.271 -11.006  -7.660  1.00  0.00           H  
HETATM  120  H28 UNL     1      -5.785 -10.872  -2.164  1.00  0.00           H  
HETATM  121  H29 UNL     1      -8.233  -9.531  -1.206  1.00  0.00           H  
HETATM  122  H30 UNL     1      -7.231 -11.632  -0.189  1.00  0.00           H  
HETATM  123  H31 UNL     1      -5.916 -10.639   0.463  1.00  0.00           H  
HETATM  124  H32 UNL     1      -7.653 -11.016   1.891  1.00  0.00           H  
HETATM  125  H33 UNL     1      -4.716  -8.376  -0.532  1.00  0.00           H  
HETATM  126  H34 UNL     1      -4.423  -9.162  -2.709  1.00  0.00           H  
HETATM  127  H35 UNL     1      -5.080  -7.326  -3.725  1.00  0.00           H  
HETATM  128  H36 UNL     1      -7.309  -5.915  -1.472  1.00  0.00           H  
HETATM  129  H37 UNL     1      -3.908  -2.544  -1.462  1.00  0.00           H  
HETATM  130  H38 UNL     1      -0.434  -2.865  -2.148  1.00  0.00           H  
HETATM  131  H39 UNL     1      -1.510  -1.773  -1.275  1.00  0.00           H  
HETATM  132  H40 UNL     1      -0.486  -2.880  -0.363  1.00  0.00           H  
HETATM  133  H41 UNL     1       0.138  -5.269  -2.031  1.00  0.00           H  
HETATM  134  H42 UNL     1      -0.317  -6.747  -1.195  1.00  0.00           H  
HETATM  135  H43 UNL     1       0.037  -5.299  -0.256  1.00  0.00           H  
HETATM  136  H44 UNL     1      -2.610  -7.204  -1.173  1.00  0.00           H  
HETATM  137  H45 UNL     1      -7.310  -3.803   0.824  1.00  0.00           H  
HETATM  138  H46 UNL     1      -6.071  -2.531   0.764  1.00  0.00           H  
HETATM  139  H47 UNL     1      -7.783  -2.103   0.970  1.00  0.00           H  
HETATM  140  H48 UNL     1     -10.199   1.001   0.096  1.00  0.00           H  
HETATM  141  H49 UNL     1     -10.219   1.496  -2.861  1.00  0.00           H  
HETATM  142  H50 UNL     1     -11.470   1.987  -1.731  1.00  0.00           H  
HETATM  143  H51 UNL     1      -9.561   3.192  -0.410  1.00  0.00           H  
HETATM  144  H52 UNL     1      -8.580   2.900  -1.847  1.00  0.00           H  
HETATM  145  H53 UNL     1     -11.699   5.577  -1.994  1.00  0.00           H  
HETATM  146  H54 UNL     1     -11.770   4.356  -0.849  1.00  0.00           H  
HETATM  147  H55 UNL     1     -13.057   0.216  -0.918  1.00  0.00           H  
HETATM  148  H56 UNL     1     -13.051  -1.424  -1.605  1.00  0.00           H  
HETATM  149  H57 UNL     1     -12.424  -0.069  -2.523  1.00  0.00           H  
HETATM  150  H58 UNL     1     -10.345  -1.573   1.034  1.00  0.00           H  
HETATM  151  H59 UNL     1     -11.448  -0.245   1.239  1.00  0.00           H  
HETATM  152  H60 UNL     1     -13.978  -0.971   0.386  1.00  0.00           H  
HETATM  153  H61 UNL     1     -14.391  -2.199   1.446  1.00  0.00           H  
HETATM  154  H62 UNL     1     -10.274  -0.512  -3.635  1.00  0.00           H  
HETATM  155  H63 UNL     1      -9.593  -2.067  -3.911  1.00  0.00           H  
HETATM  156  H64 UNL     1     -11.328  -1.899  -3.704  1.00  0.00           H  
HETATM  157  H65 UNL     1      -6.959  -4.904  -6.456  1.00  0.00           H  
HETATM  158  H66 UNL     1      -7.965  -3.045  -7.857  1.00  0.00           H  
HETATM  159  H67 UNL     1      -8.796  -2.465  -6.419  1.00  0.00           H  
HETATM  160  H68 UNL     1      -9.111  -5.309  -7.511  1.00  0.00           H  
HETATM  161  H69 UNL     1     -10.204  -4.441  -6.421  1.00  0.00           H  
HETATM  162  H70 UNL     1     -11.495  -2.473  -9.252  1.00  0.00           H  
HETATM  163  H71 UNL     1     -10.968  -2.147  -7.691  1.00  0.00           H  
HETATM  164  H72 UNL     1      -4.682  -1.643  -7.077  1.00  0.00           H  
HETATM  165  H73 UNL     1      -5.695  -2.663  -8.076  1.00  0.00           H  
HETATM  166  H74 UNL     1      -6.416  -1.331  -7.147  1.00  0.00           H  
HETATM  167  H75 UNL     1      -3.742  -3.452  -5.610  1.00  0.00           H  
HETATM  168  H76 UNL     1      -4.490  -4.569  -6.758  1.00  0.00           H  
HETATM  169  H77 UNL     1      -4.757  -4.776  -5.026  1.00  0.00           H  
HETATM  170  H78 UNL     1      -3.689  -0.453  -2.142  1.00  0.00           H  
HETATM  171  H79 UNL     1      -4.226   1.536  -4.356  1.00  0.00           H  
HETATM  172  H80 UNL     1      -3.047   1.833  -3.087  1.00  0.00           H  
HETATM  173  H81 UNL     1      -2.018  -0.508  -3.779  1.00  0.00           H  
HETATM  174  H82 UNL     1      -2.850  -0.224  -5.301  1.00  0.00           H  
HETATM  175  H83 UNL     1      -0.859   2.634  -6.152  1.00  0.00           H  
HETATM  176  H84 UNL     1      -2.471   2.178  -6.213  1.00  0.00           H  
HETATM  177  H85 UNL     1      -6.063   2.987  -1.089  1.00  0.00           H  
HETATM  178  H86 UNL     1      -6.039   2.503  -2.782  1.00  0.00           H  
HETATM  179  H87 UNL     1      -4.571   3.061  -1.965  1.00  0.00           H  
HETATM  180  H88 UNL     1      -4.817   1.565   0.658  1.00  0.00           H  
HETATM  181  H89 UNL     1      -4.271  -0.061   0.288  1.00  0.00           H  
HETATM  182  H90 UNL     1      -3.212   3.116   0.981  1.00  0.00           H  
HETATM  183  H91 UNL     1      -1.633   2.902   0.446  1.00  0.00           H  
CONECT    1    2   93   94   95
CONECT    2    3    3   57
CONECT    3    4   87
CONECT    4    5    5   54
CONECT    5    6   81
CONECT    6    7    7   96
CONECT    7    8   78
CONECT    8    9    9   54
CONECT    9   10   72
CONECT   10   11   12   12
CONECT   11   97   98   99
CONECT   12   13   20
CONECT   13   14   54
CONECT   14   15   70  100
CONECT   15   16   20  101
CONECT   16   17  102  103
CONECT   17   18   19   19
CONECT   18  104  105
CONECT   20   21   22
CONECT   21  106  107  108
CONECT   22   23  109  110
CONECT   23   24  111  112
CONECT   24   25   25   26
CONECT   26   27  113
CONECT   27   28  114  115
CONECT   28   29   30  116
CONECT   29  117  118  119
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   34   35
CONECT   35   36   41  120
CONECT   36   37   39  121
CONECT   37   38  122  123
CONECT   38  124
CONECT   39   40
CONECT   40   41   43  125
CONECT   41   42  126
CONECT   42  127
CONECT   43   44   53
CONECT   44   45   45  128
CONECT   45   46   54
CONECT   46   47   47   53
CONECT   47   48  129
CONECT   48   49   50   50
CONECT   49  130  131  132
CONECT   50   51   52
CONECT   51  133  134  135
CONECT   52   53   53  136
CONECT   54   55   56
CONECT   55  137  138  139
CONECT   56   57   57   70
CONECT   57   58
CONECT   58   59   64  140
CONECT   59   60  141  142
CONECT   60   61  143  144
CONECT   61   62   63   63
CONECT   62  145  146
CONECT   64   65   66   70
CONECT   65  147  148  149
CONECT   66   67  150  151
CONECT   67   68   69   69
CONECT   68  152  153
CONECT   70   71
CONECT   71  154  155  156
CONECT   72   73   78  157
CONECT   73   74  158  159
CONECT   74   75  160  161
CONECT   75   76   77   77
CONECT   76  162  163
CONECT   78   79   80
CONECT   79  164  165  166
CONECT   80  167  168  169
CONECT   81   82   87  170
CONECT   82   83  171  172
CONECT   83   84  173  174
CONECT   84   85   86   86
CONECT   85  175  176
CONECT   87   88   89
CONECT   88  177  178  179
CONECT   89   90  180  181
CONECT   90   91   92   92
CONECT   91  182  183
END
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SMILES for HMDB0002274 (Methylcobalamin)

C1(CC[C@@]2([C@@H](CC(N)=O)[C@@]3([C@@]4([N+]5=C([C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2N3[Co-3]568([N+]2=CN([C@H]3O[C@@H]([C@@H](OP(O[C@@H](CN1)C)([O-])=O)[C@H]3O)CO)C1=CC(C)=C(C=C21)C)C)[C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C)[H])C)=O
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INCHI for HMDB0002274 (Methylcobalamin)

InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CO-METHYLCOBALAMINChEBI
MeCblChEBI
MecobalaminChEBI
Methylcob(III)alaminChEBI
Methyl(III)cobalaminHMDB
Chemical FormulaC63H91CoN13O14P
Average Molecular Weight1344.3823
Monoisotopic Molecular Weight1343.587806391
IUPAC Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-1,5,6,17,23,28,31,31,36,38,41,42-dodecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate
Traditional Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-1,5,6,17,23,28,31,31,36,38,41,42-dodecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate
CAS Registry Number13422-55-4
SMILES
C1(CC[C@@]2([C@@H](CC(N)=O)[C@@]3([C@@]4([N+]5=C([C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2N3[Co-3]568([N+]2=CN([C@H]3O[C@@H]([C@@H](OP(O[C@@H](CN1)C)([O-])=O)[C@H]3O)CO)C1=CC(C)=C(C=C21)C)C)[C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C)[H])C)=O
InChI Identifier
InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChI KeyJEWJRMKHSMTXPP-WZHZPDAFSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassCorrinoids
Direct ParentCobalamin derivatives
Alternative Parents
Substituents
  • Cobalamin
  • Metallotetrapyrrole skeleton
  • Pentose phosphate
  • Monosaccharide phosphate
  • Benzimidazole
  • Benzenoid
  • Fatty amide
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Fatty acyl
  • Monosaccharide
  • Pyrrolidine
  • Pyrroline
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Lactam
  • Carboxylic acid derivative
  • Oxacycle
  • Metalloheterocycle
  • Azacycle
  • Organic metal salt
  • Organic transition metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic salt
  • Alcohol
  • Organic transition metal moeity
  • Organometallic compound
  • Organonitrogen compound
  • Organooxygen compound
  • Transition metal alkyl
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.812 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-14ChemAxon
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)-0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area417 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity342.79 m³·mol⁻¹ChemAxon
Polarizability135.93 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3349.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid101.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid283.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid160.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid478.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid559.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)967.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1215.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid689.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1940.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid479.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate280.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA582.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water251.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylcobalamin Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0006-0009000000-270ebe7bf52ebc393bc32018-06-06HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylcobalamin Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-0009000000-837bcde718484550d5d72018-06-06HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylcobalamin Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-0009000000-9cdd3a31b906175760ad2018-06-06HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 10V, Positive-QTOFsplash10-0f95-0089000000-105b8165c01a315a1c062019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 20V, Positive-QTOFsplash10-0ke9-0049000000-874b2f636228deaa87382019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 40V, Positive-QTOFsplash10-0pb9-0090000000-8fa0175ad99d0f3bcd2f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 10V, Negative-QTOFsplash10-0007-0089000000-010c91e5b4f5bcb690262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 20V, Negative-QTOFsplash10-0adj-1094000000-c827499f8629edca78e12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 40V, Negative-QTOFsplash10-0006-7092000000-cfd079b185ddc58fcf852019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 10V, Negative-QTOFsplash10-0006-0009000000-aa82df0e0d556ebbbf0a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 20V, Negative-QTOFsplash10-0006-1094000000-bcae5ec9260f44330c242021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 40V, Negative-QTOFsplash10-0006-0096000000-cdac342b4c786996dd292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 10V, Positive-QTOFsplash10-004i-0009000000-4b9d5321bce24e41c6b32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 20V, Positive-QTOFsplash10-002f-0098000000-588795fd3890fc7202c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylcobalamin 40V, Positive-QTOFsplash10-0ufr-6079000000-76a3506aaf1ee44d2d672021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Cerebrospinal Fluid (CSF)
Tissue Locations
  • Fibroblasts
  • Neuron
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.000220 +/- 0.00008410 uMAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.000221 +/- 0.00008983 uMAdult (>18 years old)Not Specifiedfibromyalgia details
Associated Disorders and Diseases
Disease References
Fibromyalgia
  1. Ortancil O, Sanli A, Eryuksel R, Basaran A, Ankarali H: Association between serum ferritin level and fibromyalgia syndrome. Eur J Clin Nutr. 2010 Mar;64(3):308-12. doi: 10.1038/ejcn.2009.149. Epub 2010 Jan 20. [PubMed:20087382 ]
Associated OMIM IDsNone
DrugBank IDDB03614
Phenol Explorer Compound IDNot Available
FooDB IDFDB022939
KNApSAcK IDNot Available
Chemspider ID28534328
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylcobalamin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28115
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118051
References
Synthesis ReferenceTollinger, Martin; Derer, Tomas; Konrat, Robert; Kraeutler, Bernhard. An efficient method for the preparation of methylcobalamin, nature's organometallic methyl transfer catalyst. Journal of Molecular Catalysis A: Chemical (1997), 116(1-2), 147-155.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Koyama K, Usami T, Takeuchi O, Morozumi K, Kimura G: Efficacy of methylcobalamin on lowering total homocysteine plasma concentrations in haemodialysis patients receiving high-dose folic acid supplementation. Nephrol Dial Transplant. 2002 May;17(5):916-22. [PubMed:11981084 ]
  2. Roze E, Gervais D, Demeret S, Ogier de Baulny H, Zittoun J, Benoist JF, Said G, Pierrot-Deseilligny C, Bolgert F: Neuropsychiatric disturbances in presumed late-onset cobalamin C disease. Arch Neurol. 2003 Oct;60(10):1457-62. [PubMed:14568819 ]
  3. Frisbie SM, Chance MR: Human cobalophilin: the structure of bound methylcobalamin and a functional role in protecting methylcobalamin from photolysis. Biochemistry. 1993 Dec 21;32(50):13886-92. [PubMed:8268164 ]
  4. Suormala T, Baumgartner MR, Coelho D, Zavadakova P, Kozich V, Koch HG, Berghauser M, Wraith JE, Burlina A, Sewell A, Herwig J, Fowler B: The cblD defect causes either isolated or combined deficiency of methylcobalamin and adenosylcobalamin synthesis. J Biol Chem. 2004 Oct 8;279(41):42742-9. Epub 2004 Aug 2. [PubMed:15292234 ]
  5. Weinberg JB, Sauls DL, Misukonis MA, Shugars DC: Inhibition of productive human immunodeficiency virus-1 infection by cobalamins. Blood. 1995 Aug 15;86(4):1281-7. [PubMed:7632933 ]
  6. Murayama K, Katsumi T, Asai T: [Clinical evaluation of micturitional dysfunction after the operation for rectal cancer and effects of mecobalamin on that dysfunction]. Hinyokika Kiyo. 1989 Nov;35(11):1853-7. [PubMed:2694825 ]
  7. Ramsey RB, Scott T, Banik NL: Fatty acid composition of myelin isolated from the brain of a patient with cellular deficiency of co-enzyme forms of vitamin B12. J Neurol Sci. 1977 Nov;34(2):221-32. [PubMed:925711 ]
  8. van Kapel J, Spijkers LJ, Lindemans J, Abels J: Improved distribution analysis of cobalamins and cobalamin analogues in human plasma in which the use of thiol-blocking agents is a prerequisite. Clin Chim Acta. 1983 Jul 15;131(3):211-24. [PubMed:6883715 ]
  9. el Kholty S, Gueant JL, Bressler L, Djalali M, Boissel P, Gerard P, Nicolas JP: Portal and biliary phases of enterohepatic circulation of corrinoids in humans. Gastroenterology. 1991 Nov;101(5):1399-408. [PubMed:1936810 ]

Enzymes

Enzyme Details
1. Methionine synthase
General function:
Involved in cobalamin binding
Specific function:
Catalyzes the transfer of a methyl group from methyl-cobalamin to homocysteine, yielding enzyme-bound cob(I)alamin and methionine. Subsequently, remethylates the cofactor using methyltetrahydrofolate (By similarity).
Gene Name:
MTR
Uniprot ID:
Q99707
Molecular weight:
140525.91