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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-12 20:37:00 UTC

Update Date

2021-09-14 15:17:03 UTC

HMDB ID

HMDB0003429

Secondary Accession Numbers

HMDB0006470
HMDB03429
HMDB06470

Metabolite Identification

Common Name

Cob(I)alamin

Description

Cob(I)alamin is the substrate of the enzyme ATP:cob(I)alamin adenosyltransferase (EC 2.5.1.17), that converts reduced cob(I)alamin to the adenosylcobalamin co-factor required for the functional activity of methylmalonyl-CoA mutase (EC 5.4.99.2). Mutations in the human MMAB gene result in a block in adenosylcobalamin synthesis and are responsible for the cblB complementation group of inherited vitamin B12 disorders, such as cobalamin malabsorption, which is an inborn error of metabolism. Vitamin B12 (cobalamin) is a complex cobalt-containing molecule that is essential to human health. It is synthesized in bacteria where it catalyzes numerous methyl transfer and intramolecular rearrangement reactions. In mammals, it is the co-factor of only two enzymes: methionine synthase, which catalyzes the transfer of a methyl group from methyltetrahydrofolate to homocysteine to form methionine, and methylmalonyl-CoA mutase, which catalyzes the rearrangement of methylmalonyl-CoA to form succinyl-CoA. For both enzymes, the vitamin must be modified through intracellular metabolism to co-factor forms: methylcobalamin (MeCbl)1 for methionine synthase and adenosylcobalamin (AdoCbl) for methylmalonyl-CoA mutase (PMID: 16439175 ).

Structure

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


  Mrv1652307191923422D          

 92103  0  0  1  0            999 V2000
   -0.6472   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    2.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4780    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    4.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    4.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7425    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.7620    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7940   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -1.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6536   -2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.1366    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.6171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3677   -0.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3677    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    4.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8380    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    4.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    2.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6663    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -1.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6663   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -6.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -5.5598    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7286   -6.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -7.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -7.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -8.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3109   -7.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -7.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6208   -8.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -8.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -6.1145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7234   -5.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -6.5994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1755   -6.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -4.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5030   -5.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7886   -6.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -6.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -6.8965    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -7.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -4.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1653    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  2  0  0  0  0
  1  2  1  0  0  0  0
 82  1  1  0  0  0  0
 30  2  1  0  0  0  0
  2 25  1  0  0  0  0
 30 51  1  0  0  0  0
 30 32  1  0  0  0  0
 51 82  1  0  0  0  0
 32  3  1  0  0  0  0
 32 91  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  6  0  0  0
 91  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 35  1  0  0  0  0
  8  9  2  0  0  0  0
 26 10  2  0  0  0  0
 10 11  1  0  0  0  0
 46 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 36 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 89  2  0  0  0  0
 20 90  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 36 46  1  0  0  0  0
 46 24  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  1  6  0  0  0
 82 34  1  1  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 43 44  2  0  0  0  0
 46 42  1  1  0  0  0
 91 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
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 56 58  2  0  0  0  0
 56 63  1  0  0  0  0
 60 57  2  0  0  0  0
 57 65  1  0  0  0  0
 58 61  1  0  0  0  0
 58 60  1  0  0  0  0
 59 62  1  0  0  0  0
 59 61  2  0  0  0  0
 62 60  1  0  0  0  0
 67 62  1  1  0  0  0
 65 63  2  0  0  0  0
 63 64  1  0  0  0  0
 65 66  1  0  0  0  0
 67 72  1  0  0  0  0
 67 68  1  0  0  0  0
 69 68  1  0  0  0  0
 74 69  1  0  0  0  0
 69 70  1  6  0  0  0
 70 71  1  0  0  0  0
 72 74  1  0  0  0  0
 72 73  1  1  0  0  0
 74 75  1  1  0  0  0
 87 75  1  0  0  0  0
 80 79  1  0  0  0  0
 83 80  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  6  0  0  0
 87 84  1  0  0  0  0
 87 86  2  0  0  0  0
 87 88  1  0  0  0  0
 81 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 82 81  1  0  0  0  0
 28 16  1  0  0  0  0
 91 92  1  0  0  0  0
  3 25  1  0  0  0  0
 11 25  1  0  0  0  0
 15 25  1  0  0  0  0
 61 25  1  0  0  0  0
M  CHG  5   3   1  11   1  15   1  25  -4  61   1
M  END

HMDB0003429
     RDKit          3D
Cob(I)alamin
180191  0  0  0  0  0  0  0  0999 V2000
    6.3071   -1.9813   -6.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.3404   -6.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -1.2866   -5.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.5321   -6.1057 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8928   -0.8035   -5.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4415   -6.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    0.6177   -6.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    1.5504   -7.1970 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7718    2.4684   -7.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    3.6806   -8.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    4.8312   -8.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    3.8265   -8.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.7859   -8.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    2.5438   -9.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    3.8721   -9.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    4.3095  -10.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    5.3728  -11.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    5.2670  -12.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    6.3906  -11.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    4.8796   -8.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    5.2837   -7.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    6.2619   -9.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    7.6031   -8.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    7.8406   -7.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    8.1181   -8.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    7.7134   -6.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    7.8267   -5.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    6.8181   -4.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    5.3373   -5.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    7.2606   -3.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    6.5220   -2.1194 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4174    5.8556   -1.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    7.6172   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    5.4504   -2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    5.8975   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    6.9196   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    7.8401   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    8.6832   -2.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    6.1212   -3.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    4.9304   -2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    4.7020   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    3.4181   -1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    3.8767   -3.7406 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    3.2978   -4.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    2.3877   -5.3205 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.9737    2.3897   -5.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    1.6344   -5.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503    1.8290   -5.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529    1.0551   -6.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466    2.8273   -4.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821    3.1696   -4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    3.5370   -4.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5   4   1   8   1  45   1  54  -4  55   1
M  END


  Mrv1652307191923422D          

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    2.7616   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.1366    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.6171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3677   -0.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3677    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    4.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8380    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    1.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    4.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    2.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6663    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -1.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6663   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0952   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -6.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -5.5598    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7286   -6.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -7.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -7.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -8.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3109   -7.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -7.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6208   -8.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -8.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -6.1145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7234   -5.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -6.5994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1755   -6.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -4.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5030   -5.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7886   -6.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -6.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -6.8965    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -7.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -4.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1653    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  2  0  0  0  0
  1  2  1  0  0  0  0
 82  1  1  0  0  0  0
 30  2  1  0  0  0  0
  2 25  1  0  0  0  0
 30 51  1  0  0  0  0
 30 32  1  0  0  0  0
 51 82  1  0  0  0  0
 32  3  1  0  0  0  0
 32 91  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  6  0  0  0
 91  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 35  1  0  0  0  0
  8  9  2  0  0  0  0
 26 10  2  0  0  0  0
 10 11  1  0  0  0  0
 46 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 36 12  1  0  0  0  0
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 14 21  1  0  0  0  0
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 17 18  1  6  0  0  0
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 19 20  1  0  0  0  0
 20 89  2  0  0  0  0
 20 90  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 36 46  1  0  0  0  0
 46 24  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  1  6  0  0  0
 82 34  1  1  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 43 44  2  0  0  0  0
 46 42  1  1  0  0  0
 91 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
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 56 58  2  0  0  0  0
 56 63  1  0  0  0  0
 60 57  2  0  0  0  0
 57 65  1  0  0  0  0
 58 61  1  0  0  0  0
 58 60  1  0  0  0  0
 59 62  1  0  0  0  0
 59 61  2  0  0  0  0
 62 60  1  0  0  0  0
 67 62  1  1  0  0  0
 65 63  2  0  0  0  0
 63 64  1  0  0  0  0
 65 66  1  0  0  0  0
 67 72  1  0  0  0  0
 67 68  1  0  0  0  0
 69 68  1  0  0  0  0
 74 69  1  0  0  0  0
 69 70  1  6  0  0  0
 70 71  1  0  0  0  0
 72 74  1  0  0  0  0
 72 73  1  1  0  0  0
 74 75  1  1  0  0  0
 87 75  1  0  0  0  0
 80 79  1  0  0  0  0
 83 80  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  6  0  0  0
 87 84  1  0  0  0  0
 87 86  2  0  0  0  0
 87 88  1  0  0  0  0
 81 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 82 81  1  0  0  0  0
 28 16  1  0  0  0  0
 91 92  1  0  0  0  0
  3 25  1  0  0  0  0
 11 25  1  0  0  0  0
 15 25  1  0  0  0  0
 61 25  1  0  0  0  0
M  CHG  5   3   1  11   1  15   1  25  -4  61   1
M  END
> <DATABASE_ID>
HMDB0003429

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.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);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1

> <INCHI_KEY>
OMAOKVYASDIYQG-DSRCUDDDSA-M

> <FORMULA>
C62H89CoN13O14P

> <MOLECULAR_WEIGHT>
1330.378

> <EXACT_MASS>
1329.572151

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
134.3875733000944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-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)-1,1,1,1-tetrauide

> <JCHEM_LOGP>
-13.896496765886983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.579015279137554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.818551667075214

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5532649023628932

> <JCHEM_POLAR_SURFACE_AREA>
414.17

> <JCHEM_REFRACTIVITY>
338.59

> <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)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-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)-1,1,1,1-tetrauide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003429
     RDKit          3D
Cob(I)alamin
180191  0  0  0  0  0  0  0  0999 V2000
    6.3071   -1.9813   -6.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.3404   -6.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -1.2866   -5.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.5321   -6.1057 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8928   -0.8035   -5.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4415   -6.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    0.6177   -6.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    1.5504   -7.1970 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7718    2.4684   -7.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    3.6806   -8.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    4.8312   -8.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    3.8265   -8.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.7859   -8.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    2.5438   -9.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    3.8721   -9.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    4.3095  -10.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    5.3728  -11.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    5.2670  -12.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    6.3906  -11.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    4.8796   -8.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    5.2837   -7.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    6.2619   -9.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    7.6031   -8.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    7.8406   -7.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    8.1181   -8.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    7.7134   -6.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    7.8267   -5.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    6.8181   -4.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    5.3373   -5.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    7.2606   -3.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    6.5220   -2.1194 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4174    5.8556   -1.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    7.6172   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    5.4504   -2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    5.8975   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    6.9196   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    7.8401   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    8.6832   -2.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    6.1212   -3.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    4.9304   -2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5   4   1   8   1  45   1  54  -4  55   1
M  END

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  C   UNK     0      -1.208  -2.922   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.417  -1.422   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -1.417   1.747   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      -1.208   3.247   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.538   3.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.759   5.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.550   6.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.771   7.952   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.201   8.523   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.482   3.247   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.714   1.747   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0       3.253   1.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.026   0.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.253  -1.152   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.714  -1.422   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0       1.482  -2.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.858  -3.633   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.087  -5.156   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.520  -5.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.748  -7.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.964  -2.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.155  -3.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.405  -2.008   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.260   4.589   0.000  0.00  0.00           C+0
HETATM   25 Co   UNK     0       0.112   0.255   0.000  0.00  0.00          Co-4
HETATM   26  C   UNK     0       0.168   4.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.168   5.552   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.168  -3.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.168  -5.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.932  -1.152   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.420  -0.753   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -2.932   1.515   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.420   1.117   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.538  -5.173   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.561   8.906   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.964   2.868   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.298   3.638   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.631   2.868   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.965   3.638   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.965   5.178   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       9.299   2.868   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.858   5.491   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.192   6.261   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.192   7.801   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       5.526   5.491   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.858   3.951   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.977   2.098   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.311   2.868   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.311   4.408   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      -7.644   2.098   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -3.643  -2.551   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.977  -3.321   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.311  -2.551   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.311  -1.011   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -7.644  -3.321   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.259 -12.469   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.767 -14.280   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.852 -11.843   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.836 -10.378   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.606 -12.748   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       3.376 -10.378   0.000  0.00  0.00           N+1
HETATM   62  N   UNK     0       1.360 -11.843   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       5.420 -14.001   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.827 -14.627   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.174 -14.906   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.335 -16.438   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.105 -12.319   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -0.580 -13.783   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.120 -13.783   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.025 -15.029   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.399 -16.436   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -1.350 -11.414   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.350  -9.874   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -2.596 -12.319   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -4.061 -11.843   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -3.872  -5.943   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.205  -6.713   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -6.539  -5.943   0.000  0.00  0.00           O+0
HETATM   79  N   UNK     0      -5.205  -8.253   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      -6.539  -9.023   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -3.872  -4.403   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.538  -3.633   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -6.539 -10.563   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -5.205 -11.333   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -7.873 -11.333   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -6.745 -12.873   0.000  0.00  0.00           O+0
HETATM   87  P   UNK     0      -5.205 -12.873   0.000  0.00  0.00           P+0
HETATM   88  O   UNK     0      -4.435 -14.207   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       3.543  -8.202   0.000  0.00  0.00           O+0
HETATM   90  N   UNK     0       6.181  -7.807   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      -3.643   2.868   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -4.042   4.356   0.000  0.00  0.00           C+0
CONECT    1   28    2   82                                                  
CONECT    2    1   30   25                                                  
CONECT    3   32    4   25                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   91                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   35    9                                                  
CONECT    9    8                                                            
CONECT   10   26   11   46                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   89   90                                                  
CONECT   21   14   17   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   46                                                            
CONECT   25    2    3   11   15                                             
CONECT   25   61                                        
CONECT   26    4   10   27                                                  
CONECT   27   26                                                            
CONECT   28    1   29   16                                                  
CONECT   29   28                                                            
CONECT   30    2   51   32   31                                             
CONECT   31   30                                                            
CONECT   32   30    3   91   33                                             
CONECT   33   32                                                            
CONECT   34   82                                                            
CONECT   35    8                                                            
CONECT   36   12   46   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   43   46                                                       
CONECT   43   42   45   44                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   10   36   24   42                                             
CONECT   47   91   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   30   82   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   58   63                                                       
CONECT   57   60   65                                                       
CONECT   58   56   61   60                                                  
CONECT   59   62   61                                                       
CONECT   60   57   58   62                                                  
CONECT   61   58   59   25                                                  
CONECT   62   59   60   67                                                  
CONECT   63   56   65   64                                                  
CONECT   64   63                                                            
CONECT   65   57   63   66                                                  
CONECT   66   65                                                            
CONECT   67   62   72   68                                                  
CONECT   68   67   69                                                       
CONECT   69   68   74   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70                                                            
CONECT   72   67   74   73                                                  
CONECT   73   72                                                            
CONECT   74   69   72   75                                                  
CONECT   75   74   87                                                       
CONECT   76   81   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   80   77                                                       
CONECT   80   79   83                                                       
CONECT   81   76   82                                                       
CONECT   82    1   51   34   81                                             
CONECT   83   80   84   85                                                  
CONECT   84   83   87                                                       
CONECT   85   83                                                            
CONECT   86   87                                                            
CONECT   87   75   84   86   88                                             
CONECT   88   87                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   32    5   47   92                                             
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  206    0
END

COMPND    HMDB0003429
HETATM    1  C1  UNL     1       6.307  -1.981  -6.287  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.049  -1.340  -6.704  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.985  -1.287  -5.834  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.995  -0.532  -6.106  1.00  0.00           N1+
HETATM    5  C4  UNL     1       1.893  -0.803  -5.548  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.702  -0.442  -6.089  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.425   0.618  -6.886  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.274   1.550  -7.197  1.00  0.00           N1+
HETATM    9  C7  UNL     1       0.772   2.468  -7.952  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.425   3.681  -8.263  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.565   4.831  -8.472  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.784   3.826  -8.390  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.542   2.786  -8.178  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.642   2.544  -9.050  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.449   3.872  -9.887  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.778   4.309 -10.590  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.677   5.373 -11.610  1.00  0.00           C  
HETATM   18  N4  UNL     1       4.808   5.267 -12.633  1.00  0.00           N  
HETATM   19  O1  UNL     1       6.404   6.391 -11.550  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.737   4.880  -8.844  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.690   5.284  -7.644  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.235   6.262  -9.483  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.050   7.603  -8.648  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.764   7.841  -7.950  1.00  0.00           C  
HETATM   25  O2  UNL     1       0.768   8.118  -8.661  1.00  0.00           O  
HETATM   26  N5  UNL     1       1.643   7.713  -6.582  1.00  0.00           N  
HETATM   27  C20 UNL     1       0.413   7.827  -5.837  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.216   6.818  -4.656  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.445   5.337  -5.075  1.00  0.00           C  
HETATM   30  O3  UNL     1       1.022   7.261  -3.538  1.00  0.00           O  
HETATM   31  P1  UNL     1       0.880   6.522  -2.119  1.00  0.00           P  
HETATM   32  O4  UNL     1      -0.417   5.856  -1.966  1.00  0.00           O  
HETATM   33  O5  UNL     1       1.037   7.617  -0.986  1.00  0.00           O  
HETATM   34  O6  UNL     1       2.066   5.450  -2.005  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.349   5.897  -1.494  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.098   6.920  -2.393  1.00  0.00           C  
HETATM   37  C25 UNL     1       5.104   7.840  -1.647  1.00  0.00           C  
HETATM   38  O7  UNL     1       5.780   8.683  -2.574  1.00  0.00           O  
HETATM   39  O8  UNL     1       4.732   6.121  -3.394  1.00  0.00           O  
HETATM   40  C26 UNL     1       5.210   4.930  -2.755  1.00  0.00           C  
HETATM   41  C27 UNL     1       4.333   4.702  -1.491  1.00  0.00           C  
HETATM   42  O9  UNL     1       3.711   3.418  -1.413  1.00  0.00           O  
HETATM   43  N6  UNL     1       5.276   3.877  -3.741  1.00  0.00           N  
HETATM   44  C28 UNL     1       4.242   3.298  -4.400  1.00  0.00           C  
HETATM   45  N7  UNL     1       4.630   2.388  -5.321  1.00  0.00           N1+
HETATM   46  C29 UNL     1       5.974   2.390  -5.199  1.00  0.00           C  
HETATM   47  C30 UNL     1       6.928   1.634  -5.891  1.00  0.00           C  
HETATM   48  C31 UNL     1       8.350   1.829  -5.691  1.00  0.00           C  
HETATM   49  C32 UNL     1       9.453   1.055  -6.424  1.00  0.00           C  
HETATM   50  C33 UNL     1       8.747   2.827  -4.744  1.00  0.00           C  
HETATM   51  C34 UNL     1      10.182   3.170  -4.502  1.00  0.00           C  
HETATM   52  C35 UNL     1       7.758   3.537  -4.013  1.00  0.00           C  
HETATM   53  C36 UNL     1       6.387   3.316  -4.254  1.00  0.00           C  
HETATM   54 CO1  UNL     1       3.342   1.355  -6.762  1.00  0.00          CO4-
HETATM   55  N8  UNL     1       4.425   0.352  -8.236  1.00  0.00           N1+
HETATM   56  C37 UNL     1       5.018  -0.757  -7.995  1.00  0.00           C  
HETATM   57  C38 UNL     1       5.630  -1.229  -9.232  1.00  0.00           C  
HETATM   58  C39 UNL     1       4.878  -2.477  -9.821  1.00  0.00           C  
HETATM   59  C40 UNL     1       5.037  -3.786  -8.990  1.00  0.00           C  
HETATM   60  C41 UNL     1       4.393  -4.950  -9.628  1.00  0.00           C  
HETATM   61  N9  UNL     1       3.052  -5.023  -9.704  1.00  0.00           N  
HETATM   62  O10 UNL     1       5.075  -5.894 -10.088  1.00  0.00           O  
HETATM   63  C42 UNL     1       5.734   0.114 -10.089  1.00  0.00           C  
HETATM   64  C43 UNL     1       5.632  -0.132 -11.643  1.00  0.00           C  
HETATM   65  C44 UNL     1       7.158   0.772  -9.840  1.00  0.00           C  
HETATM   66  C45 UNL     1       8.358   0.042 -10.341  1.00  0.00           C  
HETATM   67  N10 UNL     1       8.919   0.347 -11.529  1.00  0.00           N  
HETATM   68  O11 UNL     1       8.903  -0.865  -9.673  1.00  0.00           O  
HETATM   69  C46 UNL     1       4.527   0.993  -9.492  1.00  0.00           C  
HETATM   70  C47 UNL     1       3.182   0.798 -10.278  1.00  0.00           C  
HETATM   71  C48 UNL     1      -0.543   2.029  -8.457  1.00  0.00           C  
HETATM   72  C49 UNL     1      -0.573   1.698  -9.996  1.00  0.00           C  
HETATM   73  C50 UNL     1      -0.297   2.877 -10.970  1.00  0.00           C  
HETATM   74  C51 UNL     1      -0.548   2.537 -12.386  1.00  0.00           C  
HETATM   75  N11 UNL     1      -1.519   3.144 -13.094  1.00  0.00           N  
HETATM   76  O12 UNL     1       0.161   1.680 -12.959  1.00  0.00           O  
HETATM   77  C52 UNL     1      -0.893   0.851  -7.472  1.00  0.00           C  
HETATM   78  C53 UNL     1      -1.508  -0.425  -8.159  1.00  0.00           C  
HETATM   79  C54 UNL     1      -1.871   1.328  -6.340  1.00  0.00           C  
HETATM   80  C55 UNL     1       2.181  -1.427  -4.280  1.00  0.00           C  
HETATM   81  C56 UNL     1       1.116  -2.412  -3.665  1.00  0.00           C  
HETATM   82  C57 UNL     1      -0.235  -1.827  -3.137  1.00  0.00           C  
HETATM   83  C58 UNL     1      -0.126  -0.620  -2.291  1.00  0.00           C  
HETATM   84  N12 UNL     1       0.331  -0.697  -1.029  1.00  0.00           N  
HETATM   85  O13 UNL     1      -0.478   0.499  -2.730  1.00  0.00           O  
HETATM   86  C59 UNL     1       3.673  -1.939  -4.529  1.00  0.00           C  
HETATM   87  C60 UNL     1       3.729  -3.498  -4.690  1.00  0.00           C  
HETATM   88  C61 UNL     1       4.633  -1.444  -3.375  1.00  0.00           C  
HETATM   89  C62 UNL     1       4.168  -1.673  -1.987  1.00  0.00           C  
HETATM   90  N13 UNL     1       4.196  -2.896  -1.431  1.00  0.00           N  
HETATM   91  O14 UNL     1       3.763  -0.719  -1.284  1.00  0.00           O  
HETATM   92  H1  UNL     1       6.649  -1.572  -5.341  1.00  0.00           H  
HETATM   93  H2  UNL     1       7.145  -1.809  -6.960  1.00  0.00           H  
HETATM   94  H3  UNL     1       6.200  -3.058  -6.203  1.00  0.00           H  
HETATM   95  H4  UNL     1      -0.038  -1.064  -5.908  1.00  0.00           H  
HETATM   96  H5  UNL     1      -0.472   4.724  -8.173  1.00  0.00           H  
HETATM   97  H6  UNL     1       0.932   5.587  -7.826  1.00  0.00           H  
HETATM   98  H7  UNL     1       0.562   5.165  -9.504  1.00  0.00           H  
HETATM   99  H8  UNL     1       5.559   2.639  -8.467  1.00  0.00           H  
HETATM  100  H9  UNL     1       3.745   3.661 -10.702  1.00  0.00           H  
HETATM  101  H10 UNL     1       6.152   3.458 -11.152  1.00  0.00           H  
HETATM  102  H11 UNL     1       6.527   4.574  -9.842  1.00  0.00           H  
HETATM  103  H12 UNL     1       4.236   4.487 -12.700  1.00  0.00           H  
HETATM  104  H13 UNL     1       4.744   5.968 -13.301  1.00  0.00           H  
HETATM  105  H14 UNL     1       4.117   5.746  -6.835  1.00  0.00           H  
HETATM  106  H15 UNL     1       5.458   5.986  -7.976  1.00  0.00           H  
HETATM  107  H16 UNL     1       5.217   4.450  -7.189  1.00  0.00           H  
HETATM  108  H17 UNL     1       2.387   6.104 -10.143  1.00  0.00           H  
HETATM  109  H18 UNL     1       4.028   6.563 -10.155  1.00  0.00           H  
HETATM  110  H19 UNL     1       3.864   7.748  -7.936  1.00  0.00           H  
HETATM  111  H20 UNL     1       3.156   8.443  -9.345  1.00  0.00           H  
HETATM  112  H21 UNL     1       2.452   7.519  -6.081  1.00  0.00           H  
HETATM  113  H22 UNL     1       0.385   8.838  -5.429  1.00  0.00           H  
HETATM  114  H23 UNL     1      -0.450   7.734  -6.500  1.00  0.00           H  
HETATM  115  H24 UNL     1      -0.834   6.908  -4.361  1.00  0.00           H  
HETATM  116  H25 UNL     1      -0.302   5.051  -5.816  1.00  0.00           H  
HETATM  117  H26 UNL     1       1.452   5.202  -5.472  1.00  0.00           H  
HETATM  118  H27 UNL     1       0.317   4.655  -4.236  1.00  0.00           H  
HETATM  119  H28 UNL     1       0.282   8.225  -1.128  1.00  0.00           H  
HETATM  120  H29 UNL     1       3.234   6.276  -0.469  1.00  0.00           H  
HETATM  121  H30 UNL     1       3.404   7.587  -2.895  1.00  0.00           H  
HETATM  122  H31 UNL     1       4.583   8.473  -0.924  1.00  0.00           H  
HETATM  123  H32 UNL     1       5.851   7.254  -1.110  1.00  0.00           H  
HETATM  124  H33 UNL     1       5.077   9.230  -2.984  1.00  0.00           H  
HETATM  125  H34 UNL     1       6.218   5.159  -2.399  1.00  0.00           H  
HETATM  126  H35 UNL     1       4.968   4.776  -0.598  1.00  0.00           H  
HETATM  127  H36 UNL     1       3.087   3.377  -2.166  1.00  0.00           H  
HETATM  128  H37 UNL     1       3.258   3.526  -4.238  1.00  0.00           H  
HETATM  129  H38 UNL     1       6.617   0.944  -6.558  1.00  0.00           H  
HETATM  130  H39 UNL     1      10.082   0.524  -5.708  1.00  0.00           H  
HETATM  131  H40 UNL     1       9.021   0.319  -7.101  1.00  0.00           H  
HETATM  132  H41 UNL     1      10.063   1.741  -7.014  1.00  0.00           H  
HETATM  133  H42 UNL     1      10.730   2.295  -4.147  1.00  0.00           H  
HETATM  134  H43 UNL     1      10.309   3.958  -3.756  1.00  0.00           H  
HETATM  135  H44 UNL     1      10.641   3.523  -5.428  1.00  0.00           H  
HETATM  136  H45 UNL     1       8.041   4.223  -3.314  1.00  0.00           H  
HETATM  137  H46 UNL     1       6.634  -1.595  -9.045  1.00  0.00           H  
HETATM  138  H47 UNL     1       3.815  -2.266  -9.936  1.00  0.00           H  
HETATM  139  H48 UNL     1       5.285  -2.692 -10.812  1.00  0.00           H  
HETATM  140  H49 UNL     1       6.101  -3.993  -8.842  1.00  0.00           H  
HETATM  141  H50 UNL     1       4.578  -3.669  -8.009  1.00  0.00           H  
HETATM  142  H51 UNL     1       2.628  -5.793 -10.116  1.00  0.00           H  
HETATM  143  H52 UNL     1       2.508  -4.306  -9.341  1.00  0.00           H  
HETATM  144  H53 UNL     1       6.426  -0.794 -11.992  1.00  0.00           H  
HETATM  145  H54 UNL     1       5.710   0.814 -12.184  1.00  0.00           H  
HETATM  146  H55 UNL     1       4.695  -0.607 -11.934  1.00  0.00           H  
HETATM  147  H56 UNL     1       7.183   1.751 -10.302  1.00  0.00           H  
HETATM  148  H57 UNL     1       7.305   0.941  -8.777  1.00  0.00           H  
HETATM  149  H58 UNL     1       8.543   1.056 -12.076  1.00  0.00           H  
HETATM  150  H59 UNL     1       9.698  -0.141 -11.841  1.00  0.00           H  
HETATM  151  H60 UNL     1       2.926  -0.251 -10.408  1.00  0.00           H  
HETATM  152  H61 UNL     1       2.346   1.247  -9.762  1.00  0.00           H  
HETATM  153  H62 UNL     1       3.238   1.267 -11.264  1.00  0.00           H  
HETATM  154  H63 UNL     1      -1.311   2.790  -8.320  1.00  0.00           H  
HETATM  155  H64 UNL     1      -1.577   1.342 -10.240  1.00  0.00           H  
HETATM  156  H65 UNL     1       0.121   0.885 -10.215  1.00  0.00           H  
HETATM  157  H66 UNL     1      -0.937   3.716 -10.686  1.00  0.00           H  
HETATM  158  H67 UNL     1       0.746   3.189 -10.893  1.00  0.00           H  
HETATM  159  H68 UNL     1      -1.664   2.900 -14.021  1.00  0.00           H  
HETATM  160  H69 UNL     1      -2.077   3.823 -12.682  1.00  0.00           H  
HETATM  161  H70 UNL     1      -1.785  -1.183  -7.424  1.00  0.00           H  
HETATM  162  H71 UNL     1      -2.418  -0.170  -8.703  1.00  0.00           H  
HETATM  163  H72 UNL     1      -0.799  -0.883  -8.852  1.00  0.00           H  
HETATM  164  H73 UNL     1      -2.070   0.525  -5.625  1.00  0.00           H  
HETATM  165  H74 UNL     1      -2.824   1.642  -6.773  1.00  0.00           H  
HETATM  166  H75 UNL     1      -1.454   2.177  -5.790  1.00  0.00           H  
HETATM  167  H76 UNL     1       2.221  -0.581  -3.586  1.00  0.00           H  
HETATM  168  H77 UNL     1       0.879  -3.186  -4.401  1.00  0.00           H  
HETATM  169  H78 UNL     1       1.575  -2.906  -2.805  1.00  0.00           H  
HETATM  170  H79 UNL     1      -0.738  -2.598  -2.547  1.00  0.00           H  
HETATM  171  H80 UNL     1      -0.907  -1.618  -3.967  1.00  0.00           H  
HETATM  172  H81 UNL     1       0.391   0.104  -0.485  1.00  0.00           H  
HETATM  173  H82 UNL     1       0.594  -1.554  -0.659  1.00  0.00           H  
HETATM  174  H83 UNL     1       4.750  -3.862  -4.772  1.00  0.00           H  
HETATM  175  H84 UNL     1       3.172  -3.823  -5.573  1.00  0.00           H  
HETATM  176  H85 UNL     1       3.312  -4.004  -3.822  1.00  0.00           H  
HETATM  177  H86 UNL     1       5.601  -1.935  -3.444  1.00  0.00           H  
HETATM  178  H87 UNL     1       4.813  -0.371  -3.501  1.00  0.00           H  
HETATM  179  H88 UNL     1       4.528  -3.653  -1.940  1.00  0.00           H  
HETATM  180  H89 UNL     1       3.890  -3.023  -0.519  1.00  0.00           H  
CONECT    1    2   92   93   94
CONECT    2    3    3   56
CONECT    3    4   86
CONECT    4    5    5   54
CONECT    5    6   80
CONECT    6    7    7   95
CONECT    7    8   77
CONECT    8    9    9   54
CONECT    9   10   71
CONECT   10   11   12   12
CONECT   11   96   97   98
CONECT   12   13   20
CONECT   13   14   54
CONECT   14   15   69   99
CONECT   15   16   20  100
CONECT   16   17  101  102
CONECT   17   18   19   19
CONECT   18  103  104
CONECT   20   21   22
CONECT   21  105  106  107
CONECT   22   23  108  109
CONECT   23   24  110  111
CONECT   24   25   25   26
CONECT   26   27  112
CONECT   27   28  113  114
CONECT   28   29   30  115
CONECT   29  116  117  118
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  119
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
CONECT   55   56   56   69
CONECT   56   57
CONECT   57   58   63  137
CONECT   58   59  138  139
CONECT   59   60  140  141
CONECT   60   61   62   62
CONECT   61  142  143
CONECT   63   64   65   69
CONECT   64  144  145  146
CONECT   65   66  147  148
CONECT   66   67   68   68
CONECT   67  149  150
CONECT   69   70
CONECT   70  151  152  153
CONECT   71   72   77  154
CONECT   72   73  155  156
CONECT   73   74  157  158
CONECT   74   75   76   76
CONECT   75  159  160
CONECT   77   78   79
CONECT   78  161  162  163
CONECT   79  164  165  166
CONECT   80   81   86  167
CONECT   81   82  168  169
CONECT   82   83  170  171
CONECT   83   84   85   85
CONECT   84  172  173
CONECT   86   87   88
CONECT   87  174  175  176
CONECT   88   89  177  178
CONECT   89   90   91   91
CONECT   90  179  180
END

HMDB0003429
     RDKit          3D
Cob(I)alamin
180191  0  0  0  0  0  0  0  0999 V2000
    6.3071   -1.9813   -6.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.3404   -6.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -1.2866   -5.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.5321   -6.1057 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8928   -0.8035   -5.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4415   -6.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    0.6177   -6.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    1.5504   -7.1970 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7718    2.4684   -7.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    3.6806   -8.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    4.8312   -8.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    3.8265   -8.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.7859   -8.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    2.5438   -9.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    3.8721   -9.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    4.3095  -10.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    5.3728  -11.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    5.2670  -12.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    6.3906  -11.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    4.8796   -8.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    5.2837   -7.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    6.2619   -9.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    7.6031   -8.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    7.8406   -7.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    8.1181   -8.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    7.7134   -6.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    7.8267   -5.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    6.8181   -4.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    5.3373   -5.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    7.2606   -3.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    6.5220   -2.1194 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4174    5.8556   -1.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    7.6172   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    5.4504   -2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    5.8975   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    6.9196   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    7.8401   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    8.6832   -2.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    6.1212   -3.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    4.9304   -2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    4.7020   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    3.4181   -1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    3.8767   -3.7406 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    3.2978   -4.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    2.3877   -5.3205 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.9737    2.3897   -5.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    1.6344   -5.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503    1.8290   -5.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529    1.0551   -6.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466    2.8273   -4.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821    3.1696   -4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    3.5370   -4.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    3.3158   -4.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    1.3555   -6.7616 Co  0  0  0  0  0  5  0  0  0  0  0  0
    4.4254    0.3517   -8.2361 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.0182   -0.7575   -7.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -1.2292   -9.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -2.4773   -9.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -3.7861   -8.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -4.9504   -9.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -5.0234   -9.7044 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -5.8939  -10.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.1138  -10.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.1318  -11.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    0.7721   -9.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3579    0.0424  -10.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9186    0.3473  -11.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032   -0.8651   -9.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.9930   -9.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    0.7980  -10.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    2.0290   -8.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    1.6978   -9.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    2.8773  -10.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    2.5374  -12.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    3.1445  -13.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    1.6800  -12.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    0.8505   -7.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -0.4251   -8.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.3278   -6.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -1.4267   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6407    3.5229   -5.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5   4   1   8   1  45   1  54  -4  55   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vitamin b-12S	ChEBI
Vitamin b12S	ChEBI
Cyanocobalamin	HMDB
Hydrido-cobalamin	HMDB
Hydridocobalamin	HMDB

Chemical Formula

C₆₂H₈₉CoN₁₃O₁₄P

Average Molecular Weight

1330.378

Monoisotopic Molecular Weight

1329.572151

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)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-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)-1,1,1,1-tetrauide

Traditional Name

CAS Registry Number

18534-66-2

SMILES

[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O

InChI Identifier

InChI=1S/C62H90N13O14P.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);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1

InChI Key

OMAOKVYASDIYQG-DSRCUDDDSA-M

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Metallotetrapyrrole skeleton
1-ribofuranosylbenzimidazole
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Benzimidazole
Dialkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
Pyrroline
Tetrahydrofuran
Secondary alcohol
Ketimine
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Secondary amine
Carboximidic acid derivative
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organic transition metal salt
Organic 1,3-dipolar compound
Primary alcohol
Imine
Amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic zwitterion
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic cobalt salt
Organic salt
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cobalamin (CHEBI:15982 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 16239338)

Source

Endogenous

Endogenous (HMDB: HMDB0003429)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	-14	ChemAxon
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	414.17 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	338.59 m³·mol⁻¹	ChemAxon
Polarizability	134.39 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3066.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	105.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	281.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	484.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	547.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1090.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1113.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	655.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1657.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	441.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	287.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	735.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	233.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 10V, Positive-QTOF	splash10-01q0-0097000000-0021927d06a72e6704c3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 20V, Positive-QTOF	splash10-03xu-0093000000-2a92353bd428991e480f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 40V, Positive-QTOF	splash10-0007-0090000000-93430347c6ecec5d8cd3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 10V, Negative-QTOF	splash10-01ti-0089000000-f49f5ec60e91e3af0114	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 20V, Negative-QTOF	splash10-01ox-1094000000-2defa0906339d10ef64d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 40V, Negative-QTOF	splash10-0006-8092000000-345ba89e7a43d9592f0f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 10V, Positive-QTOF	splash10-03e9-0029000000-5ba3ede307aec5f3cdc0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 20V, Positive-QTOF	splash10-0il0-0094000000-04ee85a1354b2737544e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 40V, Positive-QTOF	splash10-0fa2-2292000000-b181211315ceb5efcd5e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 10V, Negative-QTOF	splash10-004i-0009000000-35bd64cbc837fba1aaff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 20V, Negative-QTOF	splash10-056r-2079000000-000e2e52473ee1bde9e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)alamin 40V, Negative-QTOF	splash10-00o0-0094000000-66f0381254255a3b7333	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0003 (0.00016-0.0005) uM	Adult (>18 years old)	Both	Normal	16239338	details
Blood	Detected and Quantified	0.000407 (0.000336-0.000540) uM	Children (1 - 13 years old)	Both	Normal	21270378	details
Blood	Detected and Quantified	0.000150-0.000400 uM	Adult (>18 years old)	Not Specified	Normal	10102904	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00041 (0.00015-0.00067) uM	Adult (>18 years old)	Both	Cobalamin malabsorption	MetaGene: Metabol...	details
Blood	Detected and Quantified	0.000094 (0.000037-0.00015) uM	Children (1-13 years old)	Both	Cobalamin malabsorption	MetaGene: Metabol...	details
Blood	Detected and Quantified	0.000222 uM	Adult (>18 years old)	Male	Dimethylglycinuria	10102904	details

Associated Disorders and Diseases

Disease References

Cobalamin malabsorption
G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Dimethylglycine Dehydrogenase Deficiency
Moolenaar SH, Poggi-Bach J, Engelke UF, Corstiaensen JM, Heerschap A, de Jong JG, Binzak BA, Vockley J, Wevers RA: Defect in dimethylglycine dehydrogenase, a new inborn error of metabolism: NMR spectroscopy study. Clin Chem. 1999 Apr;45(4):459-64. [PubMed:10102904 ]

Associated OMIM IDs

605850 (Dimethylglycine Dehydrogenase Deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021826

KNApSAcK ID

Not Available

Chemspider ID

21864800

KEGG Compound ID

C00853

BioCyc ID

Not Available

BiGG ID

36205

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477772

PDB ID

Not Available

ChEBI ID

15982

Food Biomarker Ontology

Not Available

VMH ID

CBL1

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Zhang J, Dobson CM, Wu X, Lerner-Ellis J, Rosenblatt DS, Gravel RA: Impact of cblB mutations on the function of ATP:cob(I)alamin adenosyltransferase in disorders of vitamin B12 metabolism. Mol Genet Metab. 2006 Apr;87(4):315-22. Epub 2006 Jan 24. [PubMed:16439175 ]

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

Enzyme Details

2. Methionine synthase reductase

General function:: Involved in oxidoreductase activity
Specific function:: Involved in the reductive regeneration of cob(I)alamin cofactor required for the maintenance of methionine synthase in a functional state.
Gene Name:: MTRR
Uniprot ID:: Q9UBK8
Molecular weight:: 77672.995

Enzyme Details

3. Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial

General function:: Involved in ATP binding
Specific function:: Not Available
Gene Name:: MMAB
Uniprot ID:: Q96EY8
Molecular weight:: 27387.975

Showing metabocard for Cob(I)alamin (HMDB0003429)

MOL for HMDB0003429 (Cob(I)alamin)

3D MOL for HMDB0003429 (Cob(I)alamin)

3D SDF for HMDB0003429 (Cob(I)alamin)

3D-SDF for HMDB0003429 (Cob(I)alamin)

PDB for HMDB0003429 (Cob(I)alamin)

3D PDB for HMDB0003429 (Cob(I)alamin)

SMILES for HMDB0003429 (Cob(I)alamin)

INCHI for HMDB0003429 (Cob(I)alamin)

Structure for HMDB0003429 (Cob(I)alamin)

3D Structure for HMDB0003429 (Cob(I)alamin)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes