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Showing metabocard for Cobalamin (HMDB0002174)

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enzymes (6)transporters (4) Show 10 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:39 UTC
Update Date2022-03-07 02:49:13 UTC
HMDB IDHMDB0002174
Secondary Accession Numbers
  • HMDB02174
Metabolite Identification
Common NameCobalamin
DescriptionCobalamin participates in two enzymatic processes in mammalian cells. In the methionine synthase (EC 2.1.1.13) reaction, homocysteine (HCys) is converted to methionine allowing for the "recycling" of 5-methyl-tetrahydrofolate (THF) to N5,10 methylene-THF which is needed for the de novo synthesis of thymidylic acid and ultimately, for DNA formation. Since conversion of N5,10-methylene-THF to N5-methyl-THF is irreversible, cobalamin deficiency "traps" folic acid as N5-methyl-THF. Concurrently, HCys accumulates while methionine decreases, leading to a decrease in S-adenosylmethionine which further limits N5,10-methylene-THF formation by decreasing the synthesis of formyl-THF ("formate starvation"). Decreased methionine and S-adenosylmethionine may limit many methylation reactions including those involving DNA and myelin basic protein. In the methylmalonyl CoA mutase (EC 5.1.99.1) reaction, methylmalonyl CoA, derived from propionic acid synthesized by intestinal bacteria, is converted to succinyl CoA, a precursor for fatty acid and heme synthesis Thus, cobalamin deficiency results in methylmalonic acid (MMA) accumulation. Cobalamin deficiency causes megaloblastic anemia and neurocognitive abnormalities but effects on immune function and bone formation have also been described. Low serum cobalamin levels increase the risk of osteoporosis. Tests for cobalamin deficiency include measurements of 1) total cobalamin; 2) MMA and HCys, as indices of functional cobalamin deficiency; and 3) holotranscobalamin as a measure of the metabolically active fraction of circulating cobalamin. Each approach has significant limitations. Moreover, since the pathogenesis of neurologic dysfunction in cobalamin deficiency remains unclear, these tests may not be reliable markers of neurocognitive impairment. Subtle cobalamin deficiency, defined as elevated metabolite levels usually in asymptomatic patients with low or normal serum cobalamin values, is prevalent in the elderly and has been associated with food cobalamin malabsorption, a disorder characterized by the inability to release vitamin B12 from food or from its binding proteins. Malabsorption is often unrecognized or not investigated. However, because of the potential seriousness of the complications, particularly neuropsychiatric and hematological investigation of all patients who present with vitamin or nutritional deficiency is required. Classic disorders, such as pernicious anemia, are the cause of cobalamin deficiency in only a limited proportion of elderly patients. Epidemiological studies have shown a prevalence of cobalamin deficiency of around 20% in the elderly population of industrialized countries (between 50% and 60%, depending on the definition of cobalamin deficiency used in the study). New routes of cobalamin administration (oral and nasal) are currently being developed, especially the use of oral cobalamin therapy to treat food-cobalamin malabsorption. (PMID: 16814909 , 17822656 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002174 (Cobalamin)


  Mrv1652306061823142D          

 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
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    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
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M  CHG  6   3   1  11   1  15   1  25  -2  61   1  88  -1
M  END
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3D MOL for HMDB0002174 (Cobalamin)

HMDB0002174
     RDKit          3D
Cobalamin
179190  0  0  0  0  0  0  0  0999 V2000
   10.1948    4.5436    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364    3.8837    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    4.5353    2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701    3.8722    3.3577 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.0839    4.5326    3.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    3.9798    4.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    2.6990    5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    1.7888    4.1477 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5805    0.6522    4.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -0.4378    3.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -1.1784    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -0.7993    2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    0.0266    2.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374   -0.4897    2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -2.0122    2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -2.8880    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -4.3529    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -5.0330    2.8714 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -4.9942    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -1.9816    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305   -1.6118    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -3.3541    2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -3.7912    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -3.3219    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -3.8398    2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -2.3794    0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -1.9141    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.3841    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.5382    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.0754   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    1.4128   -1.1993 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1055    1.3821   -2.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    2.0353   -0.1057 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9239    2.3060   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    2.5009   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.2047   -3.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.2344   -4.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    0.0472   -5.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.0319   -2.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    2.3301   -2.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    3.3514   -2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    4.1572   -1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.2955   -1.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  6   4   1   8   1  33  -1  45   1  54  -2  55   1
M  END
Download

3D SDF for HMDB0002174 (Cobalamin)


  Mrv1652306061823142D          

 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  6  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  5  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
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 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
 11 25  1  0  0  0  0
  3 25  1  0  0  0  0
 15 25  1  0  0  0  0
 61 25  1  0  0  0  0
M  CHG  6   3   1  11   1  15   1  25  -2  61   1  88  -1
M  END
> <DATABASE_ID>
HMDB0002174

> <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](O)[C@H](O[C@@H]4CO)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co--]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;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1

> <INCHI_KEY>
NSLAUEAQDBERRV-DSRCUDDDSA-L

> <FORMULA>
C62H88CoN13O14P

> <MOLECULAR_WEIGHT>
1329.369

> <EXACT_MASS>
1328.563777

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
132.04650497826438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-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-diuid-15-olate

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-13.896496765886983

> <ALOGPS_LOGS>
-5.94

> <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>
417.0

> <JCHEM_REFRACTIVITY>
337.4683

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-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-diuid-15-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002174 (Cobalamin)

HMDB0002174
     RDKit          3D
Cobalamin
179190  0  0  0  0  0  0  0  0999 V2000
   10.1948    4.5436    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364    3.8837    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    4.5353    2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701    3.8722    3.3577 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.0839    4.5326    3.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    3.9798    4.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    2.6990    5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    1.7888    4.1477 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5805    0.6522    4.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -0.4378    3.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -1.1784    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -0.7993    2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    0.0266    2.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374   -0.4897    2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -2.0122    2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -2.8880    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -4.3529    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -5.0330    2.8714 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -4.9942    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -1.9816    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305   -1.6118    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -3.3541    2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -3.7912    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -3.3219    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -3.8398    2.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -2.3794    0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -1.9141    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.3841    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.5382    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.0754   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    1.4128   -1.1993 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1055    1.3821   -2.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    2.0353   -0.1057 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9239    2.3060   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    2.5009   -2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.2047   -3.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  6   4   1   8   1  33  -1  45   1  54  -2  55   1
M  END
Download

PDB for HMDB0002174 (Cobalamin)

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         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-2
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-1
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   11    3   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
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3D PDB for HMDB0002174 (Cobalamin)

COMPND    HMDB0002174
HETATM    1  C1  UNL     1      10.195   4.544   1.866  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.136   3.884   2.638  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.951   4.535   2.885  1.00  0.00           C  
HETATM    4  N1  UNL     1       6.970   3.872   3.358  1.00  0.00           N1+
HETATM    5  C4  UNL     1       6.084   4.533   3.973  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.311   3.980   4.946  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.881   2.699   5.040  1.00  0.00           C  
HETATM    8  N2  UNL     1       5.105   1.789   4.148  1.00  0.00           N1+
HETATM    9  C7  UNL     1       4.580   0.652   4.449  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.528  -0.438   3.569  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.287  -1.178   3.562  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.541  -0.799   2.723  1.00  0.00           C  
HETATM   13  N3  UNL     1       6.533   0.027   2.576  1.00  0.00           N  
HETATM   14  C11 UNL     1       7.837  -0.490   2.412  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.415  -2.012   2.432  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.490  -2.888   1.702  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.310  -4.353   1.711  1.00  0.00           C  
HETATM   18  N4  UNL     1       8.252  -5.033   2.871  1.00  0.00           N  
HETATM   19  O1  UNL     1       8.221  -4.994   0.640  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.894  -1.982   1.893  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.830  -1.612   0.360  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.096  -3.354   2.084  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.891  -3.791   1.148  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.504  -3.322   1.417  1.00  0.00           C  
HETATM   25  O2  UNL     1       1.915  -3.840   2.396  1.00  0.00           O  
HETATM   26  N5  UNL     1       1.863  -2.379   0.628  1.00  0.00           N  
HETATM   27  C20 UNL     1       0.501  -1.914   0.807  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.186  -0.384   0.634  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.160   0.538   1.415  1.00  0.00           C  
HETATM   30  O3  UNL     1       0.035  -0.075  -0.778  1.00  0.00           O  
HETATM   31  P1  UNL     1      -0.410   1.413  -1.199  1.00  0.00           P  
HETATM   32  O4  UNL     1      -1.105   1.382  -2.489  1.00  0.00           O  
HETATM   33  O5  UNL     1      -1.376   2.035  -0.106  1.00  0.00           O1-
HETATM   34  O6  UNL     1       0.924   2.306  -1.253  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.556   2.501  -2.543  1.00  0.00           C  
HETATM   36  C24 UNL     1       2.107   1.205  -3.205  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.116   1.234  -4.760  1.00  0.00           C  
HETATM   38  O7  UNL     1       2.702   0.047  -5.285  1.00  0.00           O  
HETATM   39  O8  UNL     1       3.407   1.032  -2.628  1.00  0.00           O  
HETATM   40  C26 UNL     1       4.006   2.330  -2.553  1.00  0.00           C  
HETATM   41  C27 UNL     1       2.844   3.351  -2.397  1.00  0.00           C  
HETATM   42  O9  UNL     1       2.881   4.157  -1.221  1.00  0.00           O  
HETATM   43  N6  UNL     1       5.077   2.296  -1.579  1.00  0.00           N  
HETATM   44  C28 UNL     1       4.990   2.269  -0.225  1.00  0.00           C  
HETATM   45  N7  UNL     1       6.191   2.224   0.395  1.00  0.00           N1+
HETATM   46  C29 UNL     1       7.063   2.212  -0.635  1.00  0.00           C  
HETATM   47  C30 UNL     1       8.463   2.173  -0.615  1.00  0.00           C  
HETATM   48  C31 UNL     1       9.241   2.050  -1.836  1.00  0.00           C  
HETATM   49  C32 UNL     1      10.771   1.970  -1.894  1.00  0.00           C  
HETATM   50  C33 UNL     1       8.514   1.996  -3.071  1.00  0.00           C  
HETATM   51  C34 UNL     1       9.188   1.817  -4.391  1.00  0.00           C  
HETATM   52  C35 UNL     1       7.102   2.108  -3.064  1.00  0.00           C  
HETATM   53  C36 UNL     1       6.395   2.214  -1.849  1.00  0.00           C  
HETATM   54 CO1  UNL     1       6.494   2.056   2.565  1.00  0.00          CO2-
HETATM   55  N8  UNL     1       8.473   1.667   3.100  1.00  0.00           N1+
HETATM   56  C37 UNL     1       9.386   2.564   3.078  1.00  0.00           C  
HETATM   57  C38 UNL     1      10.629   1.969   3.558  1.00  0.00           C  
HETATM   58  C39 UNL     1      10.981   2.452   5.016  1.00  0.00           C  
HETATM   59  C40 UNL     1      11.447   3.933   5.143  1.00  0.00           C  
HETATM   60  C41 UNL     1      11.925   4.283   6.501  1.00  0.00           C  
HETATM   61  N9  UNL     1      11.088   4.317   7.555  1.00  0.00           N  
HETATM   62  O10 UNL     1      13.125   4.577   6.699  1.00  0.00           O  
HETATM   63  C42 UNL     1      10.359   0.418   3.288  1.00  0.00           C  
HETATM   64  C43 UNL     1      11.126  -0.549   4.261  1.00  0.00           C  
HETATM   65  C44 UNL     1      10.838   0.056   1.817  1.00  0.00           C  
HETATM   66  C45 UNL     1      12.292   0.088   1.524  1.00  0.00           C  
HETATM   67  N10 UNL     1      13.046  -1.017   1.662  1.00  0.00           N  
HETATM   68  O11 UNL     1      12.850   1.131   1.112  1.00  0.00           O  
HETATM   69  C46 UNL     1       8.769   0.329   3.435  1.00  0.00           C  
HETATM   70  C47 UNL     1       8.274   0.027   4.894  1.00  0.00           C  
HETATM   71  C48 UNL     1       4.092   0.645   5.837  1.00  0.00           C  
HETATM   72  C49 UNL     1       4.896  -0.296   6.811  1.00  0.00           C  
HETATM   73  C50 UNL     1       4.864  -1.821   6.498  1.00  0.00           C  
HETATM   74  C51 UNL     1       5.488  -2.653   7.549  1.00  0.00           C  
HETATM   75  N11 UNL     1       4.781  -3.586   8.216  1.00  0.00           N  
HETATM   76  O12 UNL     1       6.704  -2.522   7.820  1.00  0.00           O  
HETATM   77  C52 UNL     1       4.089   2.187   6.160  1.00  0.00           C  
HETATM   78  C53 UNL     1       4.684   2.559   7.562  1.00  0.00           C  
HETATM   79  C54 UNL     1       2.641   2.780   6.064  1.00  0.00           C  
HETATM   80  C55 UNL     1       6.029   5.837   3.365  1.00  0.00           C  
HETATM   81  C56 UNL     1       5.473   7.038   4.213  1.00  0.00           C  
HETATM   82  C57 UNL     1       3.947   7.057   4.538  1.00  0.00           C  
HETATM   83  C58 UNL     1       3.057   6.882   3.371  1.00  0.00           C  
HETATM   84  N12 UNL     1       3.058   7.768   2.358  1.00  0.00           N  
HETATM   85  O13 UNL     1       2.280   5.902   3.305  1.00  0.00           O  
HETATM   86  C59 UNL     1       7.486   5.944   2.728  1.00  0.00           C  
HETATM   87  C60 UNL     1       8.409   6.899   3.565  1.00  0.00           C  
HETATM   88  C61 UNL     1       7.399   6.398   1.216  1.00  0.00           C  
HETATM   89  C62 UNL     1       6.527   7.561   0.918  1.00  0.00           C  
HETATM   90  N13 UNL     1       6.876   8.816   1.255  1.00  0.00           N  
HETATM   91  O14 UNL     1       5.441   7.405   0.313  1.00  0.00           O  
HETATM   92  H1  UNL     1       9.802   4.957   0.940  1.00  0.00           H  
HETATM   93  H2  UNL     1      10.982   3.869   1.536  1.00  0.00           H  
HETATM   94  H3  UNL     1      10.673   5.327   2.449  1.00  0.00           H  
HETATM   95  H4  UNL     1       5.080   4.589   5.688  1.00  0.00           H  
HETATM   96  H5  UNL     1       2.459  -0.722   4.095  1.00  0.00           H  
HETATM   97  H6  UNL     1       2.977  -1.192   2.538  1.00  0.00           H  
HETATM   98  H7  UNL     1       3.391  -2.177   3.966  1.00  0.00           H  
HETATM   99  H8  UNL     1       8.153  -0.224   1.402  1.00  0.00           H  
HETATM  100  H9  UNL     1       7.409  -2.363   3.472  1.00  0.00           H  
HETATM  101  H10 UNL     1       9.439  -2.742   2.220  1.00  0.00           H  
HETATM  102  H11 UNL     1       8.615  -2.538   0.674  1.00  0.00           H  
HETATM  103  H12 UNL     1       8.307  -4.557   3.714  1.00  0.00           H  
HETATM  104  H13 UNL     1       8.159  -5.999   2.868  1.00  0.00           H  
HETATM  105  H14 UNL     1       4.806  -1.369   0.069  1.00  0.00           H  
HETATM  106  H15 UNL     1       6.187  -2.447  -0.247  1.00  0.00           H  
HETATM  107  H16 UNL     1       6.430  -0.749   0.081  1.00  0.00           H  
HETATM  108  H17 UNL     1       4.850  -3.519   3.130  1.00  0.00           H  
HETATM  109  H18 UNL     1       5.817  -4.134   1.877  1.00  0.00           H  
HETATM  110  H19 UNL     1       4.122  -3.593   0.103  1.00  0.00           H  
HETATM  111  H20 UNL     1       3.836  -4.885   1.195  1.00  0.00           H  
HETATM  112  H21 UNL     1       2.365  -2.010  -0.116  1.00  0.00           H  
HETATM  113  H22 UNL     1      -0.102  -2.461   0.080  1.00  0.00           H  
HETATM  114  H23 UNL     1       0.129  -2.209   1.793  1.00  0.00           H  
HETATM  115  H24 UNL     1      -0.797  -0.236   1.097  1.00  0.00           H  
HETATM  116  H25 UNL     1       2.165   0.452   1.006  1.00  0.00           H  
HETATM  117  H26 UNL     1       1.148   0.258   2.466  1.00  0.00           H  
HETATM  118  H27 UNL     1       0.859   1.584   1.369  1.00  0.00           H  
HETATM  119  H28 UNL     1       0.858   3.030  -3.202  1.00  0.00           H  
HETATM  120  H29 UNL     1       1.520   0.333  -2.920  1.00  0.00           H  
HETATM  121  H30 UNL     1       1.093   1.305  -5.133  1.00  0.00           H  
HETATM  122  H31 UNL     1       2.675   2.090  -5.141  1.00  0.00           H  
HETATM  123  H32 UNL     1       2.091  -0.676  -5.034  1.00  0.00           H  
HETATM  124  H33 UNL     1       4.438   2.529  -3.540  1.00  0.00           H  
HETATM  125  H34 UNL     1       2.894   4.061  -3.230  1.00  0.00           H  
HETATM  126  H35 UNL     1       2.779   3.535  -0.475  1.00  0.00           H  
HETATM  127  H36 UNL     1       4.114   2.264   0.301  1.00  0.00           H  
HETATM  128  H37 UNL     1       8.939   2.232   0.276  1.00  0.00           H  
HETATM  129  H38 UNL     1      11.174   2.785  -2.495  1.00  0.00           H  
HETATM  130  H39 UNL     1      11.193   2.056  -0.894  1.00  0.00           H  
HETATM  131  H40 UNL     1      11.090   1.014  -2.316  1.00  0.00           H  
HETATM  132  H41 UNL     1       9.894   2.630  -4.569  1.00  0.00           H  
HETATM  133  H42 UNL     1       8.488   1.806  -5.231  1.00  0.00           H  
HETATM  134  H43 UNL     1       9.727   0.868  -4.405  1.00  0.00           H  
HETATM  135  H44 UNL     1       6.589   2.090  -3.945  1.00  0.00           H  
HETATM  136  H45 UNL     1      11.476   2.280   2.952  1.00  0.00           H  
HETATM  137  H46 UNL     1      10.127   2.324   5.680  1.00  0.00           H  
HETATM  138  H47 UNL     1      11.797   1.832   5.392  1.00  0.00           H  
HETATM  139  H48 UNL     1      12.251   4.112   4.425  1.00  0.00           H  
HETATM  140  H49 UNL     1      10.625   4.608   4.902  1.00  0.00           H  
HETATM  141  H50 UNL     1      11.425   4.554   8.435  1.00  0.00           H  
HETATM  142  H51 UNL     1      10.148   4.110   7.439  1.00  0.00           H  
HETATM  143  H52 UNL     1      12.204  -0.406   4.188  1.00  0.00           H  
HETATM  144  H53 UNL     1      10.894  -1.588   4.022  1.00  0.00           H  
HETATM  145  H54 UNL     1      10.867  -0.387   5.306  1.00  0.00           H  
HETATM  146  H55 UNL     1      10.501  -0.939   1.554  1.00  0.00           H  
HETATM  147  H56 UNL     1      10.359   0.714   1.101  1.00  0.00           H  
HETATM  148  H57 UNL     1      12.637  -1.848   1.950  1.00  0.00           H  
HETATM  149  H58 UNL     1      13.996  -0.988   1.471  1.00  0.00           H  
HETATM  150  H59 UNL     1       8.784   0.610   5.652  1.00  0.00           H  
HETATM  151  H60 UNL     1       7.222   0.252   5.003  1.00  0.00           H  
HETATM  152  H61 UNL     1       8.421  -1.026   5.137  1.00  0.00           H  
HETATM  153  H62 UNL     1       3.060   0.296   5.894  1.00  0.00           H  
HETATM  154  H63 UNL     1       4.468  -0.184   7.811  1.00  0.00           H  
HETATM  155  H64 UNL     1       5.935   0.028   6.863  1.00  0.00           H  
HETATM  156  H65 UNL     1       3.825  -2.132   6.364  1.00  0.00           H  
HETATM  157  H66 UNL     1       5.407  -2.022   5.575  1.00  0.00           H  
HETATM  158  H67 UNL     1       5.212  -4.126   8.898  1.00  0.00           H  
HETATM  159  H68 UNL     1       3.840  -3.723   8.018  1.00  0.00           H  
HETATM  160  H69 UNL     1       4.600   3.629   7.765  1.00  0.00           H  
HETATM  161  H70 UNL     1       4.137   2.043   8.353  1.00  0.00           H  
HETATM  162  H71 UNL     1       5.740   2.288   7.626  1.00  0.00           H  
HETATM  163  H72 UNL     1       2.646   3.868   6.168  1.00  0.00           H  
HETATM  164  H73 UNL     1       2.014   2.371   6.859  1.00  0.00           H  
HETATM  165  H74 UNL     1       2.172   2.535   5.107  1.00  0.00           H  
HETATM  166  H75 UNL     1       5.309   5.696   2.550  1.00  0.00           H  
HETATM  167  H76 UNL     1       6.024   7.099   5.154  1.00  0.00           H  
HETATM  168  H77 UNL     1       5.672   7.959   3.663  1.00  0.00           H  
HETATM  169  H78 UNL     1       3.707   8.018   5.000  1.00  0.00           H  
HETATM  170  H79 UNL     1       3.712   6.300   5.284  1.00  0.00           H  
HETATM  171  H80 UNL     1       2.462   7.639   1.603  1.00  0.00           H  
HETATM  172  H81 UNL     1       3.653   8.534   2.380  1.00  0.00           H  
HETATM  173  H82 UNL     1       9.395   7.002   3.122  1.00  0.00           H  
HETATM  174  H83 UNL     1       8.528   6.531   4.588  1.00  0.00           H  
HETATM  175  H84 UNL     1       8.001   7.907   3.618  1.00  0.00           H  
HETATM  176  H85 UNL     1       8.386   6.659   0.834  1.00  0.00           H  
HETATM  177  H86 UNL     1       7.041   5.552   0.620  1.00  0.00           H  
HETATM  178  H87 UNL     1       7.715   8.986   1.709  1.00  0.00           H  
HETATM  179  H88 UNL     1       6.286   9.556   1.041  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   34   35
CONECT   35   36   41  119
CONECT   36   37   39  120
CONECT   37   38  121  122
CONECT   38  123
CONECT   39   40
CONECT   40   41   43  124
CONECT   41   42  125
CONECT   42  126
CONECT   43   44   53
CONECT   44   45   45  127
CONECT   45   46   54
CONECT   46   47   47   53
CONECT   47   48  128
CONECT   48   49   50   50
CONECT   49  129  130  131
CONECT   50   51   52
CONECT   51  132  133  134
CONECT   52   53   53  135
CONECT   54   55
CONECT   55   56   56   69
CONECT   56   57
CONECT   57   58   63  136
CONECT   58   59  137  138
CONECT   59   60  139  140
CONECT   60   61   62   62
CONECT   61  141  142
CONECT   63   64   65   69
CONECT   64  143  144  145
CONECT   65   66  146  147
CONECT   66   67   68   68
CONECT   67  148  149
CONECT   69   70
CONECT   70  150  151  152
CONECT   71   72   77  153
CONECT   72   73  154  155
CONECT   73   74  156  157
CONECT   74   75   76   76
CONECT   75  158  159
CONECT   77   78   79
CONECT   78  160  161  162
CONECT   79  163  164  165
CONECT   80   81   86  166
CONECT   81   82  167  168
CONECT   82   83  169  170
CONECT   83   84   85   85
CONECT   84  171  172
CONECT   86   87   88
CONECT   87  173  174  175
CONECT   88   89  176  177
CONECT   89   90   91   91
CONECT   90  178  179
END
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SMILES for HMDB0002174 (Cobalamin)

[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](O)[C@H](O[C@@H]4CO)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co--]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
Download

INCHI for HMDB0002174 (Cobalamin)

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;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha-(5,6-Dimethylbenzimidazolyl)cobamideChEBI
CblChEBI
Cobalamin (III)ChEBI
Cobalamin(1+)ChEBI
Cobalamin(III)ChEBI
a-(5,6-Dimethylbenzimidazolyl)cobamideGenerator
Α-(5,6-dimethylbenzimidazolyl)cobamideGenerator
5,6-Dimethyl-1-a-D-ribofuranosyl-1H-benzimidazoleHMDB
5,6-Dimethyl-1-a-D-ribofuranosylbenzimidazoleHMDB
5,6-Dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazoleHMDB
5,6-Dimethyl-1-alpha-delta-ribofuranosylbenzimidazoleHMDB
Cob(III)alaminHMDB
CobalamineHMDB
Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-esterHMDB
Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester with 5,6-dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazoleHMDB
HydroxominHMDB
RubiviteHMDB
Rubratope-57HMDB
Rubratope-60HMDB
RuviteHMDB
Vitamin b12HMDB
b 12, VitaminHMDB
b12, VitaminHMDB
CobalaminsHMDB
CyanocobalaminHMDB
EritronHMDB
Vitamin b 12HMDB
Chemical FormulaC62H88CoN13O14P
Average Molecular Weight1329.369
Monoisotopic Molecular Weight1328.563777
IUPAC Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-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-diuid-15-olate
Traditional Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-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-diuid-15-olate
CAS Registry Number13408-78-1
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](O)[C@H](O[C@@H]4CO)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co--]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;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
InChI KeyNSLAUEAQDBERRV-DSRCUDDDSA-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
  • 1-ribofuranosylbenzimidazole
  • Pentose phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Benzimidazole
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Benzenoid
  • Fatty amide
  • Fatty acyl
  • Pyrroline
  • Pyrrolidine
  • Imidazole
  • Azole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Carboxamide group
  • Ketimine
  • Oxacycle
  • Azacycle
  • Organic transition metal salt
  • Carbene-type 1,3-dipolar compound
  • Carboxylic acid derivative
  • Alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Imine
  • Primary alcohol
  • Organic salt
  • Organic cobalt salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial application
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 Solubility0.0094 g/LALOGPS
logP0.61ALOGPS
logP-14ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)-0.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area417 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity337.47 m³·mol⁻¹ChemAxon
Polarizability132.05 ųChemAxon
Number of Rings12ChemAxon
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 - Cobalamin 10V, Positive-QTOFsplash10-0002-2031000095-b9bf39827ae83761ccb62018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cobalamin 20V, Positive-QTOFsplash10-0a4j-2393000063-424c175511ddc5e4d2fe2018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cobalamin 40V, Positive-QTOFsplash10-0a4i-9740000051-7d6903b2dd88810083442018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cobalamin 10V, Positive-QTOFsplash10-03di-0059000000-dec49680276dd7d5a0802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cobalamin 20V, Positive-QTOFsplash10-0i00-0092000000-2a13d3fd995ffd79ff7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cobalamin 40V, Positive-QTOFsplash10-004i-3191000000-20e008a7f11bbe916e612021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Locations
  • Erythrocyte
  • Fibroblasts
  • Intestine
  • Liver
  • Neuron
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000195-0.00119 uMInfant (5 days - <1 year old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified0.00021-0.0012 uMChildren (1 - <9 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified0.00019-0.00085 uMChildren (9 - <14 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified0.00018-0.00067 uMAdolescent (14 - <17 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified0.000153-0.00061 uMAdolescent (17 - <19 years old)Both
Normal
    • CALIPER Paediatri...
 details
BloodDetected and Quantified>0.000198 uMNot SpecifiedNot SpecifiedNormal details
BloodDetected and Quantified0.000316 +/- 0.000128 uMAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified0.000316 +/- 0.00008790 uMAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified0.000319 +/- 0.000168 uMAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified0.000320 +/- 0.000192 uMAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified0.000419 +/- 0.000163 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000431 +/- 0.000183 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000457 +/- 0.000167 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000459 +/- 0.000289 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000469 +/- 0.000362 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000498 +/- 0.000454 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000535 +/- 0.000635 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000582 +/- 0.000654 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.000245 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified0.000281 uMAdolescent (13-18 years old)FemaleNormal details
BloodDetected and Quantified0.000349 uMAdolescent (13-18 years old)FemaleNormal details
BloodDetected and Quantified0.000407 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified0.000534 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified0.000276 +/- 0.000137 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified0.000294 +/- 0.000150 uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified0.000312 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000315 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000318 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000321 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000346 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000356 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000358 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000363 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.00038 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000244 +/- 0.000132 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000280 +/- 0.000151 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000479 +/- 0.000234 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified0.000148-0.000627 uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified0.0002 (0.00012 - 0.00026) uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified0.0003 (0.00046-0.0023) uMInfant (0-1 year old)Not SpecifiedNormal details
BloodDetected and Quantified0.0003 ( 0.00015 - 0.00055) uMAdult (>18 years old)FemaleNormal details
BloodDetected and Quantified0.0002 (0.0001 - 0.00033) uMAdult (>18 years old)FemaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00001581 +/- 0.000003462 uMNot SpecifiedNot SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00001-0.00004 uMNewborn (0-30 days old)Not SpecifiedNormal details
UrineDetected and Quantified0.000001733 +/- 0.000001 umol/mmol creatinineChildren (1 - 13 years old)Both
Normal		 details
UrineDetected and Quantified0.000001867 +/- 0.000001200 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified37.612-60.180 uMChildren (1-13 years old)MaleMegaloblastic anemia 1 details
BloodDetected and Quantified0.000139 uMInfant (0-1 year old)FemalePyroglutamic aciduria details
BloodDetected and Quantified0.000202 +/- 0.00007447 uMAdult (>18 years old)Female
Pregnancy		 details
BloodDetected and Quantified0.000463-0.000639 uMNewborn (0-30 days old)FemaleTranscobalamin II deficiency details
BloodDetected and Quantified0.000116 uMInfant (0-1 year old)FemaleCobalamin F disease (cblF) details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00002100 +/- 0.000007301 uMAdult (>18 years old)BothRelapse-Remitting Multiple Sclerosis details
Cerebrospinal Fluid (CSF)Detected and Quantified0.00001912 +/- 0.0000060000 uMAdult (>18 years old)BothSecondary-Progressive Multiple Sclerosis details
Associated Disorders and Diseases
Disease References
Pregnancy
  1. Shiraishi M, Haruna M, Matsuzaki M, Murayama R, Sasaki S, Murashima S: Validity and reproducibility of folate and vitamin B(12) intakes estimated from a self-administered diet history questionnaire in Japanese pregnant women. Nutr J. 2012 Mar 15;11:15. doi: 10.1186/1475-2891-11-15. [PubMed:22420377 ]
Transcobalamin II deficiency
  1. Bibi H, Gelman-Kohan Z, Baumgartner ER, Rosenblatt DS: Transcobalamin II deficiency with methylmalonic aciduria in three sisters. J Inherit Metab Dis. 1999 Oct;22(7):765-72. [PubMed:10518276 ]
Cobalamin F disease (cblF)
  1. Alfadhel M, Lillquist YP, Davis C, Junker AK, Stockler-Ipsiroglu S: Eighteen-year follow-up of a patient with cobalamin F disease (cblF): report and review. Am J Med Genet A. 2011 Oct;155A(10):2571-7. doi: 10.1002/ajmg.a.34220. Epub 2011 Sep 9. [PubMed:21910240 ]
Megaloblastic anemia 1
  1. WATERS AH, MURPHY ME: Familial juvenile pernicious anaemia: a study of the hereditary basis of pernicious anaemia. Br J Haematol. 1963 Jan;9:1-12. [PubMed:13999146 ]
Multiple sclerosis
  1. Scalabrino G, Galimberti D, Mutti E, Scalabrini D, Veber D, De Riz M, Bamonti F, Capello E, Mancardi GL, Scarpini E: Loss of epidermal growth factor regulation by cobalamin in multiple sclerosis. Brain Res. 2010 May 28;1333:64-71. doi: 10.1016/j.brainres.2010.03.073. Epub 2010 Mar 27. [PubMed:20347721 ]
Cystic fibrosis
  1. Scalabrino G, Galimberti D, Mutti E, Scalabrini D, Veber D, De Riz M, Bamonti F, Capello E, Mancardi GL, Scarpini E: Loss of epidermal growth factor regulation by cobalamin in multiple sclerosis. Brain Res. 2010 May 28;1333:64-71. doi: 10.1016/j.brainres.2010.03.073. Epub 2010 Mar 27. [PubMed:20347721 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022886
KNApSAcK IDC00001534
Chemspider ID5256728
KEGG Compound IDC05776
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCobalamin
METLIN ID6527
PubChem Compound6857388
PDB IDNot Available
ChEBI ID28911
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000382
Good Scents IDNot Available
References
Synthesis ReferenceAbou-Zeid, A. A.; El-Sherbeeny, M. R. Production of cobalamin by Streptomyces olivaceus. Indian Journal of Technology (1976), 14(7), 357-9.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Fyfe JC, Madsen M, Hojrup P, Christensen EI, Tanner SM, de la Chapelle A, He Q, Moestrup SK: The functional cobalamin (vitamin B12)-intrinsic factor receptor is a novel complex of cubilin and amnionless. Blood. 2004 Mar 1;103(5):1573-9. Epub 2003 Oct 23. [PubMed:14576052 ]
  2. Urban G, Pietrzik K, Hotzel D: [Radiological investigations of cobalamin supply with regard to folate status (author's transl)]. Int J Vitam Nutr Res. 1981;51(2):124-31. [PubMed:7287335 ]
  3. Kanazawa S, Herbert V: Total corrinoid, cobalamin (vitamin B12), and cobalamin analogue levels may be normal in serum despite cobalamin in liver depletion in patients with alcoholism. Lab Invest. 1985 Jul;53(1):108-10. [PubMed:4010227 ]
  4. Minato H, Inada A, Kozaka S: [The effect of the external biliary diversion on cobalamin functions]. Nihon Geka Gakkai Zasshi. 1995 Oct;96(10):695-702. [PubMed:8538588 ]
  5. Hansen PK, Byskov J, Gimsing P, Hippe E, Ladefoged K: Cobalamin absorption determined by the stool spot test. Reliability in patients with uremia or disorders of the ileum. Scand J Gastroenterol. 1986 Apr;21(3):341-7. [PubMed:3086965 ]
  6. Ermens AA, Vlasveld LT, van Marion-Kievit JA, Lensen CJ, Lindemans J: [The significance of an elevated cobalamin concentration in the blood]. Ned Tijdschr Geneeskd. 2002 Mar 9;146(10):459-64. [PubMed:11913109 ]
  7. Lott WB, Takyar SS, Tuppen J, Crawford DH, Harrison M, Sloots TP, Gowans EJ: Vitamin B12 and hepatitis C: molecular biology and human pathology. Proc Natl Acad Sci U S A. 2001 Apr 24;98(9):4916-21. Epub 2001 Apr 10. [PubMed:11296247 ]
  8. Haltmayer M, Mueller T, Poelz W: Erythrocyte mean cellular volume and its relation to serum homocysteine, vitamin B12 and folate. Acta Med Austriaca. 2002;29(2):57-60. [PubMed:12050947 ]
  9. Baker H, Leevy CB, DeAngelis B, Frank O, Baker ER: Cobalamin (vitamin B12) and holotranscobalamin changes in plasma and liver tissue in alcoholics with liver disease. J Am Coll Nutr. 1998 Jun;17(3):235-8. [PubMed:9627908 ]
  10. Watkins D, Matiaszuk N, Rosenblatt DS: Complementation studies in the cblA class of inborn error of cobalamin metabolism: evidence for interallelic complementation and for a new complementation class (cblH). J Med Genet. 2000 Jul;37(7):510-3. [PubMed:10882753 ]
  11. Ermens AA, Vlasveld LT, Lindemans J: Significance of elevated cobalamin (vitamin B12) levels in blood. Clin Biochem. 2003 Nov;36(8):585-90. [PubMed:14636871 ]
  12. Solomon LR: Disorders of cobalamin (vitamin B12) metabolism: emerging concepts in pathophysiology, diagnosis and treatment. Blood Rev. 2007 May;21(3):113-30. Epub 2006 Jul 11. [PubMed:16814909 ]
  13. Andres E, Vidal-Alaball J, Federici L, Loukili NH, Zimmer J, Kaltenbach G: Clinical aspects of cobalamin deficiency in elderly patients. Epidemiology, causes, clinical manifestations, and treatment with special focus on oral cobalamin therapy. Eur J Intern Med. 2007 Oct;18(6):456-62. Epub 2007 Jul 12. [PubMed:17822656 ]

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. 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
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
Enzyme Details
4. Methylmalonic aciduria and homocystinuria type C protein
General function:
Involved in cobalamin binding
Specific function:
May be involved in the binding and intracellular trafficking of cobalamin (vitamin B12)
Gene Name:
MMACHC
Uniprot ID:
Q9Y4U1
Molecular weight:
31728.1
Enzyme Details
5. CD320 antigen
General function:
Involved in growth factor activity
Specific function:
Germinal center-B (GC-B) cells differentiate into memory B-cells and plasma cells (PC) through interaction with T-cells and follicular dendritic cells (FDC). CD320 augments the proliferation of PC precursors generated by IL-10. Receptor for the cellular uptake of transcobalamin bound cobalamin
Gene Name:
CD320
Uniprot ID:
Q9NPF0
Molecular weight:
28990.6
Enzyme Details
6. Putative uncharacterized protein TCN2
General function:
Involved in cobalamin binding
Specific function:
Not Available
Gene Name:
TCN2
Uniprot ID:
B5MBX2
Molecular weight:
47142.1

Transporters

Enzyme Details
1. Transcobalamin-2
General function:
Involved in cobalamin binding
Specific function:
Primary vitamin B12-binding and transport protein. Delivers cobalamin to cells
Gene Name:
TCN2
Uniprot ID:
P20062
Molecular weight:
47534.5
Enzyme Details
2. Transcobalamin-1
General function:
Involved in cobalamin binding
Specific function:
Vitamin B12-binding protein. Transports cobalamin into cells
Gene Name:
TCN1
Uniprot ID:
P20061
Molecular weight:
48206.3
Enzyme Details
3. Gastric intrinsic factor
General function:
Involved in cobalamin binding
Specific function:
Promotes absorption of the essential vitamin cobalamin (Cbl) in the ileum by specific receptor-mediated endocytosis
Gene Name:
GIF
Uniprot ID:
P27352
Molecular weight:
45415.7
Enzyme Details
4. Cubilin
General function:
Involved in calcium ion binding
Specific function:
Cotransporter which plays a role in lipoprotein, vitamin and iron metabolism, by facilitating their uptake. Binds to ALB, MB, Kappa and lambda-light chains, TF, hemoglobin, GC, SCGB1A1, APOA1, high density lipoprotein, and the GIF-cobalamin complex. The binding of all ligands required calcium. Serves as important transporter in several absorptive epithelia, including intestine, renal proximal tubules and embryonic yolk sac. Interaction with LRP2 mediates its trafficking throughout vesicles and facilitates the uptake of specific ligands like GC, hemoglobin, ALB, TF and SCGB1A1. Interaction with AMN controls its trafficking to the plasma membrane and facilitates endocytosis of ligands. May play an important role in the development of the peri-implantation embryo through internalization of APOA1 and cholesterol. Binds to LGALS3 at the maternal-fetal interface
Gene Name:
CUBN
Uniprot ID:
O60494
Molecular weight:
398672.8