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Showing metabocard for Adenosylcobalamin (HMDB0002086)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:35 UTC
Update Date2022-03-07 02:49:12 UTC
HMDB IDHMDB0002086
Secondary Accession Numbers
  • HMDB02086
Metabolite Identification
Common NameAdenosylcobalamin
DescriptionAdenosylcobalamin is one of two metabolically active forms synthesized upon ingestion of vitamin B12 and is the predominant form in the liver; it acts as a coenzyme in the reaction catalyzed by methylmalonyl-CoA mutase. A cobalamin (cbl) derivative in which the substituent is deoxyadenosyl. It is one of two metabolically active forms synthesized upon ingestion of vitamin B12 and is the predominant form in the liver; it acts as a coenzyme in the reaction catalyzed by methylmalonyl-CoA mutase (MCM; E.C. 5.4.99.2). Inborn errors of vitamin B12 metabolism are autosomal recessive disorders and have been classified into nine distinct complementation classes. Disorders affecting adenosylcobalamin cause methylmalonic acidemia and metabolic acidosis. Methylmalonyl-CoA mutase catalyzes the conversion of L-methylmalonyl-CoA to succinyl-CoA and uses adenosylcobalamin (AdoCbl) as a cofactor. Cbl must be transported into mitochondria, reduced and adenosylated before it can be utilized by MCM. (PMID: 17011224 ).
Structure
Data?1582752228
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002086 (Adenosylcobalamin)


  Mrv1652305171818062D          

110124  0  0  1  0            999 V2000
    0.2847    3.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5048    2.5166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0023    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    4.7047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    3.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    1.7305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4032    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    2.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    1.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    2.8503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7212    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    3.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    3.6970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    4.3306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7392    4.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    4.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677    4.5436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5760    5.2605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3030    6.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106    6.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    4.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7233    3.9338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4005    3.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072    3.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    3.6131    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0909    2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6393    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3798    4.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    3.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    2.9728    0.0000 Co  0  7  0  0  0  0  0  0  0  0  0  0
    0.4677    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.9756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6884    1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5893    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5360    2.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    2.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1530    3.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    0.8663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    0.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -1.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -1.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -0.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    2.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.5067    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    3.3145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4510    4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    5.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    4.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    3.9386    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6517    3.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0525    4.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    4.7295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3381    5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    5.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    6.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    6.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    5.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1957    6.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    6.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568    7.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    8.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    8.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    4.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0664    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    6.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    5.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    3.5843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4893    3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4826    1.9987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621    3.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.1784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6523   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 41  1  0  0  0  0
 34 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
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 47 48  1  1  0  0  0
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 49 44  1  0  0  0  0
 49 50  1  1  0  0  0
 46 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 51 60  1  0  0  0  0
 54 60  1  0  0  0  0
 42 61  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  0  0  0  0
  8 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 42 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 42 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  2  0  0  0  0
 42 75  1  0  0  0  0
 76 75  1  0  0  0  0
  2 76  1  0  0  0  0
 76 77  1  1  0  0  0
 76 78  1  0  0  0  0
 78 79  1  1  0  0  0
 78 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 78 84  1  0  0  0  0
 84 74  1  0  0  0  0
 84 85  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
 90 71  1  0  0  0  0
 90 91  1  1  0  0  0
 90 92  1  6  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 90 96  1  0  0  0  0
 96 69  1  0  0  0  0
 96 97  1  1  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  2  0  0  0  0
 67102  1  0  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
105102  1  0  0  0  0
105 65  1  0  0  0  0
105106  1  1  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
M  CHG  6  20  -1  33   1  42  -3  66   1  70   1  75   1
M  END
Download

3D MOL for HMDB0002086 (Adenosylcobalamin)

HMDB0002086
     RDKit          3D
Adenosylcobalamin
209223  0  0  0  0  0  0  0  0999 V2000
    6.0032   11.2820    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948   10.1816   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    9.1030    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    7.9876    0.2138 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.9035    7.1875    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569    6.3454    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663    5.9539   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    6.1461   -1.4327 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9150    5.6973   -2.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    5.5506   -3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    4.7083   -4.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388    6.1717   -4.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    7.1349   -3.6344 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385    8.3611   -4.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609    7.7994   -5.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570    8.6045   -7.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909    8.2519   -7.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    7.9156   -9.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    8.2938   -7.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    6.2678   -5.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    6.0769   -5.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    5.2793   -6.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    3.7784   -6.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    3.4461   -7.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    3.6105   -8.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    2.9699   -6.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.5702   -6.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
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108209  1  0
M  CHG  6   4   1   8   1  33  -1  45   1  54  -3  73   1
M  END
Download

3D SDF for HMDB0002086 (Adenosylcobalamin)


  Mrv1652305171818062D          

110124  0  0  1  0            999 V2000
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105106  1  1  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
M  CHG  6  20  -1  33   1  42  -3  66   1  70   1  75   1
M  END
> <DATABASE_ID>
HMDB0002086

> <DATABASE_NAME>
hmdb

> <SMILES>
[C@H]1(C[Co-3]2345[N+]6=C7C(C)=C8N2[C@]([H])([C@H](CC(=O)N)[C@]8(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](N8C=[N+]3C3=CC(C)=C(C)C=C83)[C@@H]2O)C)[C@@]2(C)[C@@](CC(=O)N)([C@H](CCC(=O)N)C(C(C)=C3[N+]4=C(C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)=[N+]52)C)O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
ZIHHMGTYZOSFRC-OUCXYWSSSA-L

> <FORMULA>
C72H100CoN18O17P

> <MOLECULAR_WEIGHT>
1579.5818

> <EXACT_MASS>
1578.65834557

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
209

> <JCHEM_AVERAGE_POLARIZABILITY>
156.6699379932075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-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-triuid-15-olate

> <JCHEM_LOGP>
-14.52923067663249

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228141104743376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.813329045543417

> <JCHEM_PKA_STRONGEST_BASIC>
3.9247140846726385

> <JCHEM_POLAR_SURFACE_AREA>
536.3099999999998

> <JCHEM_REFRACTIVITY>
397.8517

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-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-triuid-15-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002086 (Adenosylcobalamin)

HMDB0002086
     RDKit          3D
Adenosylcobalamin
209223  0  0  0  0  0  0  0  0999 V2000
    6.0032   11.2820    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948   10.1816   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    9.1030    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    7.9876    0.2138 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.9035    7.1875    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569    6.3454    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663    5.9539   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    6.1461   -1.4327 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9150    5.6973   -2.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    5.5506   -3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3780    4.7083   -4.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388    6.1717   -4.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    7.1349   -3.6344 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385    8.3611   -4.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609    7.7994   -5.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570    8.6045   -7.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909    8.2519   -7.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    7.9156   -9.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    8.2938   -7.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    6.2678   -5.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    6.0769   -5.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    5.2793   -6.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    3.7784   -6.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    3.4461   -7.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    3.6105   -8.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    2.9699   -6.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    2.5702   -6.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    3.4181   -5.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    3.0467   -6.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    3.2482   -4.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    3.8389   -3.2195 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5381    5.1442   -3.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    2.8205   -3.2675 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5125    4.0390   -1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    3.2367   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    4.0807    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    3.5054    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    4.2600    2.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    4.1759    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.0989    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.2304   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    1.5960   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    3.6058    0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    4.8807   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    5.0037   -1.1529 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.8391    3.7027   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    3.0969   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0828    1.6884   -2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    1.0021   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    0.8966   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -0.5609   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    1.4965   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    2.8668   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    7.1182   -1.6589 Co  0  0  0  0  0  6  0  0  0  0  0  0
    4.9568    7.3883   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    8.2356   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    9.3209   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    9.0252   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    8.4936   -3.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    8.4167   -4.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    7.8938   -5.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    7.6574   -5.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    7.1251   -6.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    6.7321   -7.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    7.0182   -5.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    7.4097   -4.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    7.9253   -3.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    8.0431   -4.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    8.1394   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    8.9491   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    7.4761   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    7.5093    0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    9.2221   -2.1429 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.5337   10.2569   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   11.4773   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120   12.1123   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667   12.7815   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4562   13.3269    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6353   14.6339    0.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   12.5616    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   11.0036   -3.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   11.8043   -4.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   11.2828   -4.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125   11.2454   -5.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   12.1363   -6.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   10.4375   -5.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    9.4627   -3.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9184    9.1905   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2054    5.3140   -1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    6.2612   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0755    6.1638   -3.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079    6.8027   -3.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5564    8.1357   -3.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4371    6.1121   -3.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8176    5.1970   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    5.7610    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    3.7134    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    7.4309    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    6.9526    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    5.4375    3.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127    5.0645    5.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034    5.2001    5.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    4.6113    6.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075    8.9634    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    9.8573    2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    9.2992    2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    8.7407    3.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    9.4612    5.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    7.5835    4.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   11.8274    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   12.0129   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   10.8875    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643    6.0208    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667    4.1628   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8578    5.3165   -5.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261    3.9146   -5.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055    8.6485   -4.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3631    7.8561   -5.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426    8.5308   -7.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    9.6585   -6.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    7.8874   -9.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    7.7101   -9.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758    5.2377   -4.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    5.9168   -6.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    6.9202   -5.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    5.2999   -6.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    5.6691   -7.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046    3.1528   -7.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    3.4548   -5.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    2.8641   -5.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    2.5628   -7.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    1.5359   -6.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    4.4723   -5.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    2.0340   -5.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    3.1094   -7.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    3.7401   -5.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    2.7437   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    5.0847    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    3.5438    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    2.4702    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    3.7556    3.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.5106    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    1.4425    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.8893   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    5.6850    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6582    0.2319   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941    1.7289   -3.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729   -1.0817   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132   -1.0237   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6896   -0.7177   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0235    7.9064   -3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    6.4080   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    8.6842   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    9.9769   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    8.7359   -4.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    6.8200   -8.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    6.3593   -8.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    7.3132   -4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    7.3769   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    8.3185    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    6.4324   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    7.0484    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   12.3024   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   11.3755   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   12.8962   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   13.5707   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331   12.0402    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5030   14.9473    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   15.2641    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9941   11.3766   -5.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9875   11.7830   -4.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   10.6091   -3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   12.2917   -3.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947   12.8335   -6.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4215    9.6956   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509    8.1495   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3929    9.4803   -4.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071    4.3109   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2420    5.9931   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1592    7.2987   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2002    5.1104   -3.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257    6.6323   -4.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4380    8.5305   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7869    8.7067   -3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8325    5.2231    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    6.8252    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    3.6530    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4337    3.1112    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801    3.2559   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    6.8683    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077    7.2048    3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    7.4953    4.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8786    9.6063    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2232   10.3807    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    8.9576    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    9.0759    5.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452   10.3662    5.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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102201  1  0
102202  1  0
105203  1  0
105204  1  0
105205  1  0
106206  1  0
106207  1  0
108208  1  0
108209  1  0
M  CHG  6   4   1   8   1  33  -1  45   1  54  -3  73   1
M  END
Download

PDB for HMDB0002086 (Adenosylcobalamin)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  H   UNK     0       0.531   6.886   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -0.309   5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.942   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.871   6.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.798   7.389   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.143   8.782   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       4.333   7.260   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.475   3.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.753   1.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.387   1.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.852   1.729   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.536   3.570   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.770   5.528   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.034   3.525   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.685   5.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.216   5.321   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.813   4.372   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.834   6.731   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       9.364   6.901   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       8.183   8.084   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       8.847   8.491   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.982   8.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.513   8.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.275   9.820   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.766  11.371   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.153  12.903   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.783   9.508   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.953   7.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.550   7.343   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.948   5.887   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      15.507   7.183   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.695   7.850   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      17.516   6.744   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      16.970   5.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.993   6.524   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.509   7.986   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.044   8.618   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.001   8.297   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.997   9.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.977   7.147   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.461   5.685   0.000  0.00  0.00           C+0
HETATM   42 Co   UNK     0       0.482   5.549   0.000  0.00  0.00          Co-3
HETATM   43  C   UNK     0       0.873   3.846   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.392   3.688   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.152   2.348   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.661   2.656   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.833   4.187   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.601   4.304   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.431   4.824   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.019   6.402   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       5.797   1.617   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       7.306   1.925   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       8.065   0.586   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       7.026  -0.551   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.175  -2.083   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       8.576  -2.721   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       5.922  -2.979   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       4.520  -2.341   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       4.371  -0.809   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       5.624   0.087   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -1.549   4.683   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      -1.065   3.221   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.464   1.812   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.489   0.183   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.968   1.483   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      -4.746   2.813   0.000  0.00  0.00           N+1
HETATM   67  C   UNK     0      -6.250   2.484   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.505   4.022   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -7.675   5.552   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      -6.272   6.187   0.000  0.00  0.00           N+1
HETATM   71  C   UNK     0      -6.442   7.718   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.781   8.805   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.953  10.340   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.241   8.814   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      -2.757   7.352   0.000  0.00  0.00           N+1
HETATM   76  C   UNK     0      -1.217   7.361   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.098   8.114   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.749   8.828   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.631   9.487   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.522  10.089   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.879  11.201   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0       3.533  11.308   0.000  0.00  0.00           N+0
HETATM   83  O   UNK     0       2.291  12.739   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -2.000   9.726   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -2.232  11.361   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -2.816  12.935   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -2.906  14.585   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      -4.001  15.677   0.000  0.00  0.00           N+0
HETATM   89  O   UNK     0      -1.490  15.345   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -7.950   8.029   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -7.591   9.630   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -9.258   9.149   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -10.129  10.602   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0      -9.928  12.211   0.000  0.00  0.00           N+0
HETATM   95  O   UNK     0     -11.691  10.852   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      -8.712   6.691   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -10.247   6.185   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -11.438   5.048   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -13.070   5.011   0.000  0.00  0.00           C+0
HETATM  100  N   UNK     0     -13.968   3.731   0.000  0.00  0.00           N+0
HETATM  101  O   UNK     0     -14.116   6.256   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      -6.402   0.951   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -7.293  -0.395   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -7.987   1.181   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -4.992   0.333   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -4.951  -1.279   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -5.295  -2.899   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -4.485  -4.324   0.000  0.00  0.00           C+0
HETATM  109  N   UNK     0      -2.933  -4.528   0.000  0.00  0.00           N+0
HETATM  110  O   UNK     0      -5.269  -5.740   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   61   76                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10   62                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   31   34                                                  
CONECT   42   33   43   61   66                                             
CONECT   42   70   75                                   
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   44   50                                                  
CONECT   50   49                                                            
CONECT   51   46   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   51   54                                                  
CONECT   61   42    2   62                                                  
CONECT   62   61    8   63                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66  105                                                  
CONECT   66   65   42   67                                                  
CONECT   67   66   68  102                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   96                                                  
CONECT   70   69   42   71                                                  
CONECT   71   70   72   90                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   84                                                  
CONECT   75   74   42   76                                                  
CONECT   76   75    2   77   78                                             
CONECT   77   76                                                            
CONECT   78   76   79   80   84                                             
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   78   74   85                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   71   91   92   96                                             
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   90   69   97                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102   67  103  104  105                                             
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105  102   65  106                                                  
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  248    0
END
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3D PDB for HMDB0002086 (Adenosylcobalamin)

COMPND    HMDB0002086
HETATM    1  C1  UNL     1       6.003  11.282   0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.895  10.182  -0.155  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.040   9.103   0.678  1.00  0.00           C  
HETATM    4  N1  UNL     1       7.497   7.988   0.214  1.00  0.00           N1+
HETATM    5  C4  UNL     1       7.904   7.188   1.111  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.957   6.345   0.923  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.566   5.954  -0.223  1.00  0.00           C  
HETATM    8  N2  UNL     1       9.117   6.146  -1.433  1.00  0.00           N1+
HETATM    9  C7  UNL     1       9.915   5.697  -2.353  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.534   5.551  -3.725  1.00  0.00           C  
HETATM   11  C9  UNL     1      10.378   4.708  -4.590  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.439   6.172  -4.288  1.00  0.00           C  
HETATM   13  N3  UNL     1       7.840   7.135  -3.634  1.00  0.00           N  
HETATM   14  C11 UNL     1       7.739   8.361  -4.381  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.261   7.799  -5.772  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.957   8.604  -7.086  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.791   8.252  -7.929  1.00  0.00           C  
HETATM   18  N4  UNL     1       6.954   7.916  -9.225  1.00  0.00           N  
HETATM   19  O1  UNL     1       5.620   8.294  -7.493  1.00  0.00           O  
HETATM   20  C15 UNL     1       7.813   6.268  -5.644  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.226   6.077  -5.566  1.00  0.00           C  
HETATM   22  C17 UNL     1       8.227   5.279  -6.811  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.741   3.778  -6.685  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.344   3.446  -7.084  1.00  0.00           C  
HETATM   25  O2  UNL     1       6.010   3.611  -8.281  1.00  0.00           O  
HETATM   26  N5  UNL     1       5.454   2.970  -6.149  1.00  0.00           N  
HETATM   27  C20 UNL     1       4.095   2.570  -6.374  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.010   3.418  -5.626  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.609   3.047  -6.213  1.00  0.00           C  
HETATM   30  O3  UNL     1       3.146   3.248  -4.176  1.00  0.00           O  
HETATM   31  P1  UNL     1       1.991   3.839  -3.220  1.00  0.00           P  
HETATM   32  O4  UNL     1       1.538   5.144  -3.712  1.00  0.00           O  
HETATM   33  O5  UNL     1       0.778   2.821  -3.268  1.00  0.00           O1-
HETATM   34  O6  UNL     1       2.513   4.039  -1.715  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.983   3.237  -0.622  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.853   4.081   0.673  1.00  0.00           C  
HETATM   37  C25 UNL     1       0.876   3.505   1.739  1.00  0.00           C  
HETATM   38  O7  UNL     1       0.952   4.260   2.943  1.00  0.00           O  
HETATM   39  O8  UNL     1       3.174   4.176   1.231  1.00  0.00           O  
HETATM   40  C26 UNL     1       3.983   3.099   0.722  1.00  0.00           C  
HETATM   41  C27 UNL     1       3.045   2.230  -0.175  1.00  0.00           C  
HETATM   42  O9  UNL     1       3.621   1.596  -1.316  1.00  0.00           O  
HETATM   43  N6  UNL     1       5.139   3.606   0.020  1.00  0.00           N  
HETATM   44  C28 UNL     1       5.450   4.881  -0.305  1.00  0.00           C  
HETATM   45  N7  UNL     1       6.499   5.004  -1.153  1.00  0.00           N1+
HETATM   46  C29 UNL     1       6.839   3.703  -1.347  1.00  0.00           C  
HETATM   47  C30 UNL     1       7.744   3.097  -2.230  1.00  0.00           C  
HETATM   48  C31 UNL     1       8.083   1.688  -2.165  1.00  0.00           C  
HETATM   49  C32 UNL     1       9.127   1.002  -3.055  1.00  0.00           C  
HETATM   50  C33 UNL     1       7.388   0.897  -1.197  1.00  0.00           C  
HETATM   51  C34 UNL     1       7.652  -0.561  -1.025  1.00  0.00           C  
HETATM   52  C35 UNL     1       6.397   1.496  -0.384  1.00  0.00           C  
HETATM   53  C36 UNL     1       6.114   2.867  -0.515  1.00  0.00           C  
HETATM   54 CO1  UNL     1       7.194   7.118  -1.659  1.00  0.00          CO3-
HETATM   55  C37 UNL     1       4.957   7.388  -2.328  1.00  0.00           C  
HETATM   56  C38 UNL     1       4.004   8.236  -1.429  1.00  0.00           C  
HETATM   57  O10 UNL     1       3.405   9.321  -2.170  1.00  0.00           O  
HETATM   58  C39 UNL     1       2.029   9.025  -2.482  1.00  0.00           C  
HETATM   59  N8  UNL     1       1.811   8.494  -3.812  1.00  0.00           N  
HETATM   60  C40 UNL     1       2.703   8.417  -4.828  1.00  0.00           C  
HETATM   61  N9  UNL     1       2.174   7.894  -5.949  1.00  0.00           N  
HETATM   62  C41 UNL     1       0.893   7.657  -5.648  1.00  0.00           C  
HETATM   63  C42 UNL     1      -0.154   7.125  -6.417  1.00  0.00           C  
HETATM   64  N10 UNL     1       0.033   6.732  -7.688  1.00  0.00           N  
HETATM   65  N11 UNL     1      -1.380   7.018  -5.832  1.00  0.00           N  
HETATM   66  C43 UNL     1      -1.605   7.410  -4.545  1.00  0.00           C  
HETATM   67  N12 UNL     1      -0.591   7.925  -3.796  1.00  0.00           N  
HETATM   68  C44 UNL     1       0.651   8.043  -4.333  1.00  0.00           C  
HETATM   69  C45 UNL     1       1.546   8.139  -1.307  1.00  0.00           C  
HETATM   70  O11 UNL     1       0.895   8.949  -0.323  1.00  0.00           O  
HETATM   71  C46 UNL     1       2.826   7.476  -0.767  1.00  0.00           C  
HETATM   72  O12 UNL     1       2.874   7.509   0.660  1.00  0.00           O  
HETATM   73  N13 UNL     1       7.768   9.222  -2.143  1.00  0.00           N1+
HETATM   74  C47 UNL     1       7.534  10.257  -1.406  1.00  0.00           C  
HETATM   75  C48 UNL     1       8.006  11.477  -2.079  1.00  0.00           C  
HETATM   76  C49 UNL     1       9.312  12.112  -1.471  1.00  0.00           C  
HETATM   77  C50 UNL     1       9.167  12.781  -0.077  1.00  0.00           C  
HETATM   78  C51 UNL     1      10.456  13.327   0.411  1.00  0.00           C  
HETATM   79  N14 UNL     1      10.635  14.634   0.679  1.00  0.00           N  
HETATM   80  O13 UNL     1      11.430  12.562   0.598  1.00  0.00           O  
HETATM   81  C52 UNL     1       7.975  11.004  -3.598  1.00  0.00           C  
HETATM   82  C53 UNL     1       8.966  11.804  -4.511  1.00  0.00           C  
HETATM   83  C54 UNL     1       6.474  11.283  -4.097  1.00  0.00           C  
HETATM   84  C55 UNL     1       6.112  11.245  -5.532  1.00  0.00           C  
HETATM   85  N15 UNL     1       6.583  12.136  -6.424  1.00  0.00           N  
HETATM   86  O14 UNL     1       5.253  10.438  -5.943  1.00  0.00           O  
HETATM   87  C56 UNL     1       8.367   9.463  -3.420  1.00  0.00           C  
HETATM   88  C57 UNL     1       9.918   9.191  -3.374  1.00  0.00           C  
HETATM   89  C58 UNL     1      11.205   5.314  -1.730  1.00  0.00           C  
HETATM   90  C59 UNL     1      12.428   6.261  -2.059  1.00  0.00           C  
HETATM   91  C60 UNL     1      13.075   6.164  -3.469  1.00  0.00           C  
HETATM   92  C61 UNL     1      14.408   6.803  -3.572  1.00  0.00           C  
HETATM   93  N16 UNL     1      14.556   8.136  -3.500  1.00  0.00           N  
HETATM   94  O15 UNL     1      15.437   6.112  -3.755  1.00  0.00           O  
HETATM   95  C62 UNL     1      10.818   5.197  -0.207  1.00  0.00           C  
HETATM   96  C63 UNL     1      11.888   5.761   0.804  1.00  0.00           C  
HETATM   97  C64 UNL     1      10.525   3.713   0.217  1.00  0.00           C  
HETATM   98  C65 UNL     1       7.143   7.431   2.321  1.00  0.00           C  
HETATM   99  C66 UNL     1       7.745   6.953   3.694  1.00  0.00           C  
HETATM  100  C67 UNL     1       7.545   5.438   3.993  1.00  0.00           C  
HETATM  101  C68 UNL     1       8.013   5.064   5.344  1.00  0.00           C  
HETATM  102  N17 UNL     1       9.303   5.200   5.698  1.00  0.00           N  
HETATM  103  O16 UNL     1       7.212   4.611   6.193  1.00  0.00           O  
HETATM  104  C69 UNL     1       6.808   8.963   2.146  1.00  0.00           C  
HETATM  105  C70 UNL     1       7.860   9.857   2.897  1.00  0.00           C  
HETATM  106  C71 UNL     1       5.346   9.299   2.645  1.00  0.00           C  
HETATM  107  C72 UNL     1       4.919   8.741   3.951  1.00  0.00           C  
HETATM  108  N18 UNL     1       4.995   9.461   5.087  1.00  0.00           N  
HETATM  109  O17 UNL     1       4.446   7.583   4.029  1.00  0.00           O  
HETATM  110  H1  UNL     1       6.387  11.827   1.109  1.00  0.00           H  
HETATM  111  H2  UNL     1       5.795  12.013  -0.523  1.00  0.00           H  
HETATM  112  H3  UNL     1       5.018  10.887   0.485  1.00  0.00           H  
HETATM  113  H4  UNL     1       9.364   6.021   1.759  1.00  0.00           H  
HETATM  114  H5  UNL     1      11.167   4.163  -4.098  1.00  0.00           H  
HETATM  115  H6  UNL     1      10.858   5.316  -5.356  1.00  0.00           H  
HETATM  116  H7  UNL     1       9.826   3.915  -5.057  1.00  0.00           H  
HETATM  117  H8  UNL     1       6.705   8.649  -4.514  1.00  0.00           H  
HETATM  118  H9  UNL     1       9.363   7.856  -5.746  1.00  0.00           H  
HETATM  119  H10 UNL     1       8.843   8.531  -7.729  1.00  0.00           H  
HETATM  120  H11 UNL     1       7.888   9.659  -6.838  1.00  0.00           H  
HETATM  121  H12 UNL     1       7.845   7.887  -9.612  1.00  0.00           H  
HETATM  122  H13 UNL     1       6.182   7.710  -9.775  1.00  0.00           H  
HETATM  123  H14 UNL     1       5.976   5.238  -4.914  1.00  0.00           H  
HETATM  124  H15 UNL     1       5.768   5.917  -6.543  1.00  0.00           H  
HETATM  125  H16 UNL     1       5.680   6.920  -5.178  1.00  0.00           H  
HETATM  126  H17 UNL     1       9.304   5.300  -6.951  1.00  0.00           H  
HETATM  127  H18 UNL     1       7.842   5.669  -7.754  1.00  0.00           H  
HETATM  128  H19 UNL     1       8.405   3.153  -7.288  1.00  0.00           H  
HETATM  129  H20 UNL     1       7.842   3.455  -5.651  1.00  0.00           H  
HETATM  130  H21 UNL     1       5.790   2.864  -5.245  1.00  0.00           H  
HETATM  131  H22 UNL     1       3.889   2.563  -7.448  1.00  0.00           H  
HETATM  132  H23 UNL     1       4.015   1.536  -6.037  1.00  0.00           H  
HETATM  133  H24 UNL     1       3.195   4.472  -5.864  1.00  0.00           H  
HETATM  134  H25 UNL     1       1.324   2.034  -5.918  1.00  0.00           H  
HETATM  135  H26 UNL     1       1.609   3.109  -7.303  1.00  0.00           H  
HETATM  136  H27 UNL     1       0.845   3.740  -5.862  1.00  0.00           H  
HETATM  137  H28 UNL     1       1.031   2.744  -0.841  1.00  0.00           H  
HETATM  138  H29 UNL     1       1.500   5.085   0.426  1.00  0.00           H  
HETATM  139  H30 UNL     1      -0.150   3.544   1.366  1.00  0.00           H  
HETATM  140  H31 UNL     1       1.117   2.470   1.987  1.00  0.00           H  
HETATM  141  H32 UNL     1       0.404   3.756   3.581  1.00  0.00           H  
HETATM  142  H33 UNL     1       4.323   2.511   1.579  1.00  0.00           H  
HETATM  143  H34 UNL     1       2.585   1.442   0.428  1.00  0.00           H  
HETATM  144  H35 UNL     1       4.196   0.889  -0.961  1.00  0.00           H  
HETATM  145  H36 UNL     1       4.939   5.685   0.042  1.00  0.00           H  
HETATM  146  H37 UNL     1       8.168   3.648  -2.950  1.00  0.00           H  
HETATM  147  H38 UNL     1       9.911   0.555  -2.442  1.00  0.00           H  
HETATM  148  H39 UNL     1       8.658   0.232  -3.669  1.00  0.00           H  
HETATM  149  H40 UNL     1       9.594   1.729  -3.719  1.00  0.00           H  
HETATM  150  H41 UNL     1       7.473  -1.082  -1.967  1.00  0.00           H  
HETATM  151  H42 UNL     1       7.013  -1.024  -0.270  1.00  0.00           H  
HETATM  152  H43 UNL     1       8.690  -0.718  -0.722  1.00  0.00           H  
HETATM  153  H44 UNL     1       5.872   0.941   0.295  1.00  0.00           H  
HETATM  154  H45 UNL     1       5.024   7.906  -3.266  1.00  0.00           H  
HETATM  155  H46 UNL     1       4.537   6.408  -2.557  1.00  0.00           H  
HETATM  156  H47 UNL     1       4.618   8.684  -0.657  1.00  0.00           H  
HETATM  157  H48 UNL     1       1.488   9.977  -2.462  1.00  0.00           H  
HETATM  158  H49 UNL     1       3.665   8.736  -4.786  1.00  0.00           H  
HETATM  159  H50 UNL     1       0.906   6.820  -8.101  1.00  0.00           H  
HETATM  160  H51 UNL     1      -0.705   6.359  -8.195  1.00  0.00           H  
HETATM  161  H52 UNL     1      -2.536   7.313  -4.142  1.00  0.00           H  
HETATM  162  H53 UNL     1       0.831   7.377  -1.626  1.00  0.00           H  
HETATM  163  H54 UNL     1       0.564   8.319   0.351  1.00  0.00           H  
HETATM  164  H55 UNL     1       2.829   6.432  -1.064  1.00  0.00           H  
HETATM  165  H56 UNL     1       3.701   7.048   0.906  1.00  0.00           H  
HETATM  166  H57 UNL     1       7.306  12.302  -1.971  1.00  0.00           H  
HETATM  167  H58 UNL     1      10.098  11.376  -1.378  1.00  0.00           H  
HETATM  168  H59 UNL     1       9.668  12.896  -2.144  1.00  0.00           H  
HETATM  169  H60 UNL     1       8.410  13.571  -0.132  1.00  0.00           H  
HETATM  170  H61 UNL     1       8.833  12.040   0.647  1.00  0.00           H  
HETATM  171  H62 UNL     1      11.503  14.947   0.987  1.00  0.00           H  
HETATM  172  H63 UNL     1       9.906  15.264   0.565  1.00  0.00           H  
HETATM  173  H64 UNL     1       8.668  12.852  -4.577  1.00  0.00           H  
HETATM  174  H65 UNL     1       8.994  11.377  -5.512  1.00  0.00           H  
HETATM  175  H66 UNL     1       9.988  11.783  -4.133  1.00  0.00           H  
HETATM  176  H67 UNL     1       5.800  10.609  -3.559  1.00  0.00           H  
HETATM  177  H68 UNL     1       6.163  12.292  -3.807  1.00  0.00           H  
HETATM  178  H69 UNL     1       7.195  12.834  -6.141  1.00  0.00           H  
HETATM  179  H70 UNL     1       6.306  12.085  -7.354  1.00  0.00           H  
HETATM  180  H71 UNL     1      10.421   9.696  -2.568  1.00  0.00           H  
HETATM  181  H72 UNL     1      10.151   8.149  -3.225  1.00  0.00           H  
HETATM  182  H73 UNL     1      10.393   9.480  -4.311  1.00  0.00           H  
HETATM  183  H74 UNL     1      11.507   4.311  -2.025  1.00  0.00           H  
HETATM  184  H75 UNL     1      13.242   5.993  -1.388  1.00  0.00           H  
HETATM  185  H76 UNL     1      12.159   7.299  -1.849  1.00  0.00           H  
HETATM  186  H77 UNL     1      13.200   5.110  -3.725  1.00  0.00           H  
HETATM  187  H78 UNL     1      12.426   6.632  -4.206  1.00  0.00           H  
HETATM  188  H79 UNL     1      15.438   8.530  -3.600  1.00  0.00           H  
HETATM  189  H80 UNL     1      13.787   8.707  -3.358  1.00  0.00           H  
HETATM  190  H81 UNL     1      11.580   5.639   1.843  1.00  0.00           H  
HETATM  191  H82 UNL     1      12.832   5.223   0.704  1.00  0.00           H  
HETATM  192  H83 UNL     1      12.068   6.825   0.639  1.00  0.00           H  
HETATM  193  H84 UNL     1      10.155   3.653   1.244  1.00  0.00           H  
HETATM  194  H85 UNL     1      11.434   3.111   0.148  1.00  0.00           H  
HETATM  195  H86 UNL     1       9.780   3.256  -0.430  1.00  0.00           H  
HETATM  196  H87 UNL     1       6.211   6.868   2.179  1.00  0.00           H  
HETATM  197  H88 UNL     1       8.808   7.205   3.739  1.00  0.00           H  
HETATM  198  H89 UNL     1       7.260   7.495   4.506  1.00  0.00           H  
HETATM  199  H90 UNL     1       6.482   5.198   3.902  1.00  0.00           H  
HETATM  200  H91 UNL     1       8.077   4.825   3.264  1.00  0.00           H  
HETATM  201  H92 UNL     1       9.590   4.955   6.591  1.00  0.00           H  
HETATM  202  H93 UNL     1       9.949   5.548   5.064  1.00  0.00           H  
HETATM  203  H94 UNL     1       7.707  10.916   2.702  1.00  0.00           H  
HETATM  204  H95 UNL     1       8.879   9.606   2.588  1.00  0.00           H  
HETATM  205  H96 UNL     1       7.795   9.727   3.978  1.00  0.00           H  
HETATM  206  H97 UNL     1       5.223  10.381   2.724  1.00  0.00           H  
HETATM  207  H98 UNL     1       4.625   8.958   1.903  1.00  0.00           H  
HETATM  208  H99 UNL     1       4.695   9.076   5.926  1.00  0.00           H  
HETATM  209  HA0 UNL     1       5.345  10.366   5.069  1.00  0.00           H  
CONECT    1    2  110  111  112
CONECT    2    3    3   74
CONECT    3    4  104
CONECT    4    5    5   54
CONECT    5    6   98
CONECT    6    7    7  113
CONECT    7    8   95
CONECT    8    9    9   54
CONECT    9   10   89
CONECT   10   11   12   12
CONECT   11  114  115  116
CONECT   12   13   20
CONECT   13   14   54
CONECT   14   15   87  117
CONECT   15   16   20  118
CONECT   16   17  119  120
CONECT   17   18   19   19
CONECT   18  121  122
CONECT   20   21   22
CONECT   21  123  124  125
CONECT   22   23  126  127
CONECT   23   24  128  129
CONECT   24   25   25   26
CONECT   26   27  130
CONECT   27   28  131  132
CONECT   28   29   30  133
CONECT   29  134  135  136
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   34   35
CONECT   35   36   41  137
CONECT   36   37   39  138
CONECT   37   38  139  140
CONECT   38  141
CONECT   39   40
CONECT   40   41   43  142
CONECT   41   42  143
CONECT   42  144
CONECT   43   44   53
CONECT   44   45   45  145
CONECT   45   46   54
CONECT   46   47   47   53
CONECT   47   48  146
CONECT   48   49   50   50
CONECT   49  147  148  149
CONECT   50   51   52
CONECT   51  150  151  152
CONECT   52   53   53  153
CONECT   54   55   73
CONECT   55   56  154  155
CONECT   56   57   71  156
CONECT   57   58
CONECT   58   59   69  157
CONECT   59   60   68
CONECT   60   61   61  158
CONECT   61   62
CONECT   62   63   63   68
CONECT   63   64   65
CONECT   64  159  160
CONECT   65   66   66
CONECT   66   67  161
CONECT   67   68   68
CONECT   69   70   71  162
CONECT   70  163
CONECT   71   72  164
CONECT   72  165
CONECT   73   74   74   87
CONECT   74   75
CONECT   75   76   81  166
CONECT   76   77  167  168
CONECT   77   78  169  170
CONECT   78   79   80   80
CONECT   79  171  172
CONECT   81   82   83   87
CONECT   82  173  174  175
CONECT   83   84  176  177
CONECT   84   85   86   86
CONECT   85  178  179
CONECT   87   88
CONECT   88  180  181  182
CONECT   89   90   95  183
CONECT   90   91  184  185
CONECT   91   92  186  187
CONECT   92   93   94   94
CONECT   93  188  189
CONECT   95   96   97
CONECT   96  190  191  192
CONECT   97  193  194  195
CONECT   98   99  104  196
CONECT   99  100  197  198
CONECT  100  101  199  200
CONECT  101  102  103  103
CONECT  102  201  202
CONECT  104  105  106
CONECT  105  203  204  205
CONECT  106  107  206  207
CONECT  107  108  109  109
CONECT  108  208  209
END
Download

SMILES for HMDB0002086 (Adenosylcobalamin)

[C@H]1(C[Co-3]2345[N+]6=C7C(C)=C8N2[C@]([H])([C@H](CC(=O)N)[C@]8(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](N8C=[N+]3C3=CC(C)=C(C)C=C83)[C@@H]2O)C)[C@@]2(C)[C@@](CC(=O)N)([C@H](CCC(=O)N)C(C(C)=C3[N+]4=C(C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)=[N+]52)C)O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]1O
Download

INCHI for HMDB0002086 (Adenosylcobalamin)

InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(5,6-Dimethylbenzimidazolyl)cobamide coenzymeChEBI
5'-Deoxy-5'-adenosyl vitamin b12ChEBI
5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamideChEBI
5'-Deoxy-5'-adenosylcobalaminChEBI
5'-Deoxyadenosyl vitamin b12ChEBI
5'-Deoxyadenosyl-5,6-dimethylbenzimidazolylcobamideChEBI
5'-DeoxyadenosylcobalaminChEBI
5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamideChEBI
5,6-Dimethylbenzimidazolyl-CO-5'-deoxy-5'-adenosylcobamideChEBI
Adenosylcob(III)alaminChEBI
AdoCblChEBI
alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzymeChEBI
CalomideChEBI
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobeta-adenosylcobamideChEBI
Cobalamin coenzymeChEBI
CobamamidChEBI
CobamamidaChEBI
CobamamidumChEBI
Cobamide coenzymeChEBI
Coenzyme b-12ChEBI
Coenzyme b12ChEBI
DBC CoenzymeChEBI
DeoxyadenosylcobalaminChEBI
DibencozideChEBI
DMBC CoenzymeChEBI
FunacomideChEBI
Vitamin b12 coenzymeChEBI
a-(5,6-Dimethylbenzimidazolyl)cobamide coenzymeGenerator
Α-(5,6-dimethylbenzimidazolyl)cobamide coenzymeGenerator
Coalpha-[a-(5,6-dimethylbenzimidazolyl)]-cobeta-adenosylcobamideGenerator
Coalpha-[α-(5,6-dimethylbenzimidazolyl)]-cobeta-adenosylcobamideGenerator
Chemical FormulaC72H100CoN18O17P
Average Molecular Weight1579.5818
Monoisotopic Molecular Weight1578.65834557
IUPAC Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-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-triuid-15-olate
Traditional Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-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-triuid-15-olate
CAS Registry Number13870-90-1
SMILES
[C@H]1(C[Co-3]2345[N+]6=C7C(C)=C8N2[C@]([H])([C@H](CC(=O)N)[C@]8(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](N8C=[N+]3C3=CC(C)=C(C)C=C83)[C@@H]2O)C)[C@@]2(C)[C@@](CC(=O)N)([C@H](CCC(=O)N)C(C(C)=C3[N+]4=C(C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)=[N+]52)C)O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
InChI KeyZIHHMGTYZOSFRC-OUCXYWSSSA-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
  • 5'-deoxyribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Purine
  • Imidazopyrimidine
  • Benzimidazole
  • Aminopyrimidine
  • Organic phosphoric acid derivative
  • Pyrimidine
  • N-substituted imidazole
  • Monosaccharide
  • Benzenoid
  • Fatty amide
  • Imidolactam
  • Fatty acyl
  • Azole
  • Pyrroline
  • Imidazole
  • Heteroaromatic compound
  • Pyrrolidine
  • Tetrahydrofuran
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Organic transition metal salt
  • Azacycle
  • Carboxylic acid derivative
  • Organic metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Metalloheterocycle
  • Primary amine
  • Transition metal alkyl
  • Organic zwitterion
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic transition metal moeity
  • Carbonyl group
  • Organic salt
  • Organometallic compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Amine
  • 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
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.068 g/LALOGPS
logP-15ChemAxon
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)3.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area536.31 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity397.85 m³·mol⁻¹ChemAxon
Polarizability156.67 ųChemAxon
Number of Rings15ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 10V, Positive-QTOFsplash10-03gr-0000090000-f5df403beb850a292d0b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 20V, Positive-QTOFsplash10-000i-0900040000-ed6c6c002610b7ab553e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 40V, Positive-QTOFsplash10-000i-0901110000-266010a6f5044281e0a22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 10V, Negative-QTOFsplash10-001i-0311090000-bcf52e2287204098f35b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 20V, Negative-QTOFsplash10-001i-0910150000-7300dca7a4307d4f5d862019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 40V, Negative-QTOFsplash10-001i-2900020000-07426c150ede87d36c662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 10V, Positive-QTOFsplash10-03di-0100090000-e110562475e85a191ca72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 20V, Positive-QTOFsplash10-0h09-0100190000-c6bc713d1b888e3747ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 40V, Positive-QTOFsplash10-004s-7000790000-8820db30dbdbdb809a192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 10V, Negative-QTOFsplash10-004i-0000090000-fc4753b27bb10bac60e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 20V, Negative-QTOFsplash10-056r-0000190000-fb30e6029b33d7d243842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenosylcobalamin 40V, Negative-QTOFsplash10-01u0-0196040000-4d841696562cdb9d3c732021-09-23Wishart 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 Locations
  • Extracellular
  • Membrane
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022837
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDADENOSYLCOBALAMIN
BiGG IDNot Available
Wikipedia LinkCobamamide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18408
Food Biomarker OntologyNot Available
VMH IDADOCBL
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Moras E, Hosack A, Watkins D, Rosenblatt DS: Mitochondrial vitamin B12-binding proteins in patients with inborn errors of cobalamin metabolism. Mol Genet Metab. 2007 Feb;90(2):140-7. Epub 2006 Sep 29. [PubMed:17011224 ]

Enzymes

Enzyme Details
1. Methylmalonyl-CoA mutase, mitochondrial
General function:
Involved in isomerase activity
Specific function:
Involved in the degradation of several amino acids, odd-chain fatty acids and cholesterol via propionyl-CoA to the tricarboxylic acid cycle. MCM has different functions in other species.
Gene Name:
MUT
Uniprot ID:
P22033
Molecular weight:
83133.755
Enzyme Details
2. 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
Enzyme Details
3. Methylmalonic aciduria type A protein, mitochondrial
General function:
Involved in nucleotide binding
Specific function:
Probable GTPase. May function as chaperone. May be involved in the transport of cobalamin (Cbl) into mitochondria for the final steps of adenosylcobalamin (AdoCbl) synthesis
Gene Name:
MMAA
Uniprot ID:
Q8IVH4
Molecular weight:
46537.9