Showing metabocard for Cyanocobalamin (MMDBc0030349)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:42 UTC
Update Date2022-08-31 17:44:05 UTC
MiMeDB IDMMDBc0030349
Metabolite Identification
Common NameCyanocobalamin
DescriptionB12 is the most chemically complex of all the vitamins. B12's structure is based on a corrin ring, which, although similar to the porphyrin ring found in heme, chlorophyll, and cytochrome, has two of the pyrrole rings directly bonded. The central metal ion is Co (cobalt). Vitamin B12 cannot be made by plants or by animals, as the only type of organisms that have the enzymes required for the synthesis of B12 are bacteria and archaea. Higher plants do not concentrate vitamin B 12 from the soil and so are a poor source of the substance as compared with animal tissues.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76c5a6cd8>


  Mrv1652305231918462D          

 95106  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
   -1.9518   -1.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6231   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -0.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.9361    0.0000 N   0  0  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
   -1.9518    1.5366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5935    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1333    1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.4214   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3114   -4.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1235    1.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7961    2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6106    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4408    4.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5708   -0.6171    0.0000 C   0  0  2  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
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    3.0329    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8983   -4.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6751   -7.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9126   -6.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1575   -6.7815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0712   -7.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -7.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7811   -8.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -6.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -5.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -7.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1974   -7.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -7.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -5.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -6.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -6.5819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -6.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.1366    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    3.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 46  1  2  0  0  0  0
  1  2  1  0  0  0  0
 60  1  1  0  0  0  0
 48  2  1  0  0  0  0
  2 93  1  0  0  0  0
 48  3  1  0  0  0  0
 48 50  1  0  0  0  0
  3  4  1  1  0  0  0
  3 60  1  0  0  0  0
  4  5  1  0  0  0  0
  5 67  1  0  0  0  0
  5  6  2  0  0  0  0
 50  7  1  0  0  0  0
 50 14  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  6  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 62  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 66  1  0  0  0  0
 17 18  2  0  0  0  0
 44 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 33  1  0  0  0  0
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 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 38  2  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 63  1  0  0  0  0
 42 43  2  0  0  0  0
 20 93  8  0  0  0  0
  7 93  8  0  0  0  0
 24 93  8  0  0  0  0
 44 45  1  0  0  0  0
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 59 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 57 56  1  0  0  0  0
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 57 58  1  1  0  0  0
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 60 59  1  6  0  0  0
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 46 25  1  0  0  0  0
 68 70  2  0  0  0  0
 68 75  1  0  0  0  0
 72 69  2  0  0  0  0
 69 77  1  0  0  0  0
 70 73  1  0  0  0  0
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 71 74  1  0  0  0  0
 71 73  2  0  0  0  0
 74 72  1  0  0  0  0
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 77 75  2  0  0  0  0
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 79 84  1  0  0  0  0
 79 80  1  0  0  0  0
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 81 82  1  6  0  0  0
 82 83  1  0  0  0  0
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 91 92  2  0  0  0  0
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 94 95  3  0  0  0  0
 73 93  8  0  0  0  0
M  STY  4   1 DAT   2 DAT   3 DAT   4 DAT
M  SAL   1  2  20  93
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 59
M  SAL   2  2   7  93
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 60
M  SAL   3  2  24  93
M  SDT   3 MRV_COORDINATE_BOND_TYPE                              
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 61
M  SAL   4  2  73  93
M  SDT   4 MRV_COORDINATE_BOND_TYPE                              
M  SDD   4     0.0000    0.0000    DR    ALL  0       0  
M  SED   4 106
M  END
Download

3D MOL for #<Metabolite:0x000055b76c5a6cd8>

HMDB0000607
     RDKit          3D
Cyanocobalamin
182189  0  0  0  0  0  0  0  0999 V2000
   -7.4576    1.6606    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6966    1.2456    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    0.1317   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932   -0.6325   -0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5738   -1.6866   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -2.7652   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -3.0308   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -1.9424   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -2.4247    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.7108    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -2.4835    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -0.5492   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.2515   -0.7687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    0.4465   -2.2671 Co  0  0  0  0  0  2  0  0  0  0  0  0
   -2.9212   -0.7970   -3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.6278   -4.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    1.6024   -0.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9283    1.4355    0.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2715    2.4531    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    3.6595    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    3.4983   -0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    4.6817    1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.3562    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2608    0.8137   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.0141    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -0.9049   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -0.9925    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -1.5587    1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.2974   -0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.3535   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.4563   -1.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9087   -1.6547   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    0.3937   -2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263    1.2886   -1.5871 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4136    1.5625   -2.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368    2.8312   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    0.6412   -0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -0.5843   -0.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1218   -1.3897    1.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0823   -2.8593    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282   -3.0919   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1805   -1.0289    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858   -0.9923    1.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x000055b76c5a6cd8>


  Mrv1652305231918462D          

 95106  0  0  1  0            999 V2000
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M  STY  4   1 DAT   2 DAT   3 DAT   4 DAT
M  SAL   1  2  20  93
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 59
M  SAL   2  2   7  93
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 60
M  SAL   3  2  24  93
M  SDT   3 MRV_COORDINATE_BOND_TYPE                              
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 61
M  SAL   4  2  73  93
M  SDT   4 MRV_COORDINATE_BOND_TYPE                              
M  SDD   4     0.0000    0.0000    DR    ALL  0       0  
M  SED   4 106
M  END
> <DATABASE_ID>
MMDBc0030349

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@]2([H])N([Co]C#N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[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)OP(O)(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=CC(C)=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
SEKGMJVHSBBHRD-WZHZPDAFSA-M

> <FORMULA>
C63H89CoN14O14P

> <MOLECULAR_WEIGHT>
1356.3731

> <EXACT_MASS>
1355.575230332

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
137.35801760477563

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanocobalamin

> <ALOGPS_LOGP>
1.87

> <ALOGPS_LOGS>
-4.55

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.543213456546237

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.819545812188296

> <JCHEM_PKA_STRONGEST_BASIC>
13.567733469932064

> <JCHEM_POLAR_SURFACE_AREA>
487.61000000000007

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanocobalamin

$$$$
Download

3D-SDF for #<Metabolite:0x000055b76c5a6cd8>

HMDB0000607
     RDKit          3D
Cyanocobalamin
182189  0  0  0  0  0  0  0  0999 V2000
   -7.4576    1.6606    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6966    1.2456    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    0.1317   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932   -0.6325   -0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5738   -1.6866   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -2.7652   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -3.0308   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -1.9424   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -2.4247    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -1.7108    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -2.4835    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -0.5492   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.2515   -0.7687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    0.4465   -2.2671 Co  0  0  0  0  0  2  0  0  0  0  0  0
   -2.9212   -0.7970   -3.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.6278   -4.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    1.6024   -0.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9283    1.4355    0.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2715    2.4531    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    3.6595    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    3.4983   -0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    4.6817    1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.3562    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2608    0.8137   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.0141    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -0.9049   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -0.9925    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -1.5587    1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.2974   -0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.3535   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.4563   -1.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9087   -1.6547   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    0.3937   -2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263    1.2886   -1.5871 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4136    1.5625   -2.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368    2.8312   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for #<Metabolite:0x000055b76c5a6cd8>

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.208  -2.922   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.417  -1.422   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.643  -2.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.896  -3.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.298  -2.809   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.447  -1.276   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.417   1.747   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.208   3.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.538   3.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.759   5.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.550   6.428   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.771   7.952   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.201   8.523   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.643   2.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.841   3.836   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.081   2.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.278   3.283   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.715   2.729   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.482   3.247   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.714   1.747   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.253   1.469   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.026   0.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.253  -1.152   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.714  -1.422   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.482  -2.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.858  -3.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.087  -5.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.520  -5.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.748  -7.243   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.181  -7.807   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.964  -2.551   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.155  -3.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.405  -2.008   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.964   2.868   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.219   3.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.620   3.119   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.875   4.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.730   5.543   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.858   3.951   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.260   4.589   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.006   5.484   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.408   6.122   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.556   7.655   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.168   4.012   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.168   5.552   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.168  -3.695   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.168  -5.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.932  -1.152   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      -4.420  -0.753   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      -2.932   1.515   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.420   1.117   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.872  -5.943   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.205  -6.713   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.539  -5.943   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -5.205  -8.253   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -6.539  -9.023   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.539 -10.563   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      -8.079 -10.563   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0      -3.872  -4.403   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.538  -3.633   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.538  -5.173   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      -0.561   8.906   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       5.661   5.227   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       9.275   3.369   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       3.543  -8.202   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      -6.039   4.804   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -7.551  -3.704   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       4.667 -10.615   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.127 -13.282   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.127 -10.615   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.690 -10.097   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.357 -11.949   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       2.096  -9.470   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0       0.850 -11.628   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0       5.437 -11.949   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.977 -11.949   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.667 -13.282   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.437 -14.616   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.294 -12.659   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -0.133 -14.190   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -1.540 -14.817   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.860 -16.323   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -3.325 -16.799   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -1.800 -12.338   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -2.427 -10.932   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -2.570 -13.672   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -4.102 -13.833   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -5.312 -13.455   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -4.999 -10.563   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -6.539 -12.103   0.000  0.00  0.00           C+0
HETATM   91  P   UNK     0      -4.104 -12.286   0.000  0.00  0.00           P+0
HETATM   92  O   UNK     0      -2.692 -12.346   0.000  0.00  0.00           O+0
HETATM   93 Co   UNK     0       0.112   0.255   0.000  0.00  0.00          Co+0
HETATM   94  C   UNK     0      -0.807   5.509   0.000  0.00  0.00           C+0
HETATM   95  N   UNK     0      -0.111   7.100   0.000  0.00  0.00           N+0
CONECT    1   46    2   60                                                  
CONECT    2    1   48   93                                                  
CONECT    3   48    4   60                                                  
CONECT    4    3    5                                                       
CONECT    5    4   67    6                                                  
CONECT    6    5                                                            
CONECT    7   50    8   93                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   62   13                                                  
CONECT   13   12                                                            
CONECT   14   50    9   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   66   18                                                  
CONECT   18   17                                                            
CONECT   19   44   20   39                                                  
CONECT   20   19   21   93                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   93                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   65   30                                                  
CONECT   30   29                                                            
CONECT   31   23   26   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   64   38                                                  
CONECT   38   37                                                            
CONECT   39   19   34   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   63   43                                                  
CONECT   43   42                                                            
CONECT   44    8   19   45                                                  
CONECT   45   44                                                            
CONECT   46    1   47   25                                                  
CONECT   47   46                                                            
CONECT   48    2    3   50   49                                             
CONECT   49   48                                                            
CONECT   50   48    7   14   51                                             
CONECT   51   50                                                            
CONECT   52   59   53                                                       
CONECT   53   52   55   54                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   89   58   90                                             
CONECT   58   57                                                            
CONECT   59   52   60                                                       
CONECT   60    1    3   59   61                                             
CONECT   61   60                                                            
CONECT   62   12                                                            
CONECT   63   42                                                            
CONECT   64   37                                                            
CONECT   65   29                                                            
CONECT   66   17                                                            
CONECT   67    5                                                            
CONECT   68   70   75                                                       
CONECT   69   72   77                                                       
CONECT   70   68   73   72                                                  
CONECT   71   74   73                                                       
CONECT   72   69   70   74                                                  
CONECT   73   70   71   93                                                  
CONECT   74   71   72   79                                                  
CONECT   75   68   77   76                                                  
CONECT   76   75                                                            
CONECT   77   69   75   78                                                  
CONECT   78   77                                                            
CONECT   79   74   84   80                                                  
CONECT   80   79   81                                                       
CONECT   81   80   86   82                                                  
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   79   86   85                                                  
CONECT   85   84                                                            
CONECT   86   81   84   87                                                  
CONECT   87   86   91                                                       
CONECT   88   91                                                            
CONECT   89   57   91                                                       
CONECT   90   57                                                            
CONECT   91   87   88   89   92                                             
CONECT   92   91                                                            
CONECT   93    2   20    7   24                                             
CONECT   93   94   73                                   
CONECT   94   93   95                                                       
CONECT   95   94                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  212    0
END
Download

3D PDB for #<Metabolite:0x000055b76c5a6cd8>

COMPND    HMDB0000607
HETATM    1  C1  UNL     1      -7.458   1.661   1.774  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.697   1.246   0.585  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.098   0.132  -0.032  1.00  0.00           C  
HETATM    4  N1  UNL     1      -6.093  -0.632  -0.668  1.00  0.00           N  
HETATM    5  C4  UNL     1      -6.574  -1.687  -1.207  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.663  -2.765  -1.543  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.583  -3.031  -0.879  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.859  -1.942  -0.259  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.813  -2.425   0.389  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.548  -1.711   0.507  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.552  -2.483   1.332  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.330  -0.549  -0.027  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.189   0.251  -0.769  1.00  0.00           N  
HETATM   14 CO1  UNL     1      -3.308   0.447  -2.267  1.00  0.00          CO  
HETATM   15  C11 UNL     1      -2.921  -0.797  -3.470  1.00  0.00           C  
HETATM   16  N4  UNL     1      -2.671  -1.628  -4.245  1.00  0.00           N  
HETATM   17  C12 UNL     1      -2.081   1.602  -0.057  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.928   1.435   0.854  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.272   2.453   1.596  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.348   3.660   1.044  1.00  0.00           C  
HETATM   21  N5  UNL     1       0.756   3.498  -0.368  1.00  0.00           N  
HETATM   22  O1  UNL     1       0.546   4.682   1.571  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.121   0.356   0.152  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.261   0.814  -1.303  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.162   0.014   0.645  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.961  -0.905  -0.190  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.380  -0.992   0.486  1.00  0.00           C  
HETATM   28  O2  UNL     1       3.507  -1.559   1.500  1.00  0.00           O  
HETATM   29  N6  UNL     1       4.285  -0.297  -0.346  1.00  0.00           N  
HETATM   30  C21 UNL     1       5.140   0.353  -1.122  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.394  -0.456  -1.531  1.00  0.00           C  
HETATM   32  C23 UNL     1       5.909  -1.655  -2.258  1.00  0.00           C  
HETATM   33  O3  UNL     1       7.089   0.394  -2.422  1.00  0.00           O  
HETATM   34  P1  UNL     1       8.226   1.289  -1.587  1.00  0.00           P  
HETATM   35  O4  UNL     1       9.414   1.562  -2.505  1.00  0.00           O  
HETATM   36  O5  UNL     1       7.537   2.831  -1.257  1.00  0.00           O  
HETATM   37  O6  UNL     1       8.725   0.641  -0.151  1.00  0.00           O  
HETATM   38  C24 UNL     1       9.355  -0.584  -0.205  1.00  0.00           C  
HETATM   39  C25 UNL     1       9.122  -1.390   1.033  1.00  0.00           C  
HETATM   40  C26 UNL     1       9.082  -2.859   0.741  1.00  0.00           C  
HETATM   41  O7  UNL     1       8.028  -3.092  -0.137  1.00  0.00           O  
HETATM   42  O8  UNL     1      10.181  -1.029   1.916  1.00  0.00           O  
HETATM   43  C27 UNL     1      11.286  -0.992   1.113  1.00  0.00           C  
HETATM   44  N7  UNL     1      12.306  -0.126   1.662  1.00  0.00           N  
HETATM   45  C28 UNL     1      12.248   0.685   2.727  1.00  0.00           C  
HETATM   46  N8  UNL     1      13.420   1.326   2.785  1.00  0.00           N  
HETATM   47  C29 UNL     1      14.238   0.950   1.766  1.00  0.00           C  
HETATM   48  C30 UNL     1      15.496   1.324   1.354  1.00  0.00           C  
HETATM   49  C31 UNL     1      16.074   0.804   0.221  1.00  0.00           C  
HETATM   50  C32 UNL     1      17.445   1.131  -0.240  1.00  0.00           C  
HETATM   51  C33 UNL     1      15.331  -0.118  -0.501  1.00  0.00           C  
HETATM   52  C34 UNL     1      15.873  -0.688  -1.759  1.00  0.00           C  
HETATM   53  C35 UNL     1      14.079  -0.482  -0.073  1.00  0.00           C  
HETATM   54  C36 UNL     1      13.496   0.029   1.069  1.00  0.00           C  
HETATM   55  C37 UNL     1      10.863  -0.299  -0.166  1.00  0.00           C  
HETATM   56  O9  UNL     1      11.037   1.065  -0.125  1.00  0.00           O  
HETATM   57  C38 UNL     1      -3.375   2.044   0.459  1.00  0.00           C  
HETATM   58  C39 UNL     1      -3.672   1.590   1.864  1.00  0.00           C  
HETATM   59  N9  UNL     1      -4.478   1.466  -0.338  1.00  0.00           N  
HETATM   60  C40 UNL     1      -5.564   2.064   0.144  1.00  0.00           C  
HETATM   61  C41 UNL     1      -5.207   3.479   0.084  1.00  0.00           C  
HETATM   62  C42 UNL     1      -5.973   4.432   0.909  1.00  0.00           C  
HETATM   63  C43 UNL     1      -7.405   4.505   0.473  1.00  0.00           C  
HETATM   64  C44 UNL     1      -8.266   5.223   1.474  1.00  0.00           C  
HETATM   65  N10 UNL     1      -9.470   4.496   1.808  1.00  0.00           N  
HETATM   66  O10 UNL     1      -8.013   6.289   1.951  1.00  0.00           O  
HETATM   67  C45 UNL     1      -3.727   3.498   0.336  1.00  0.00           C  
HETATM   68  C46 UNL     1      -3.405   4.206   1.638  1.00  0.00           C  
HETATM   69  C47 UNL     1      -3.032   4.190  -0.783  1.00  0.00           C  
HETATM   70  C48 UNL     1      -3.476   5.618  -0.864  1.00  0.00           C  
HETATM   71  N11 UNL     1      -2.893   6.627  -0.043  1.00  0.00           N  
HETATM   72  O11 UNL     1      -4.385   5.981  -1.671  1.00  0.00           O  
HETATM   73  C49 UNL     1      -3.293  -3.746   0.808  1.00  0.00           C  
HETATM   74  C50 UNL     1      -3.946  -3.982   2.048  1.00  0.00           C  
HETATM   75  C51 UNL     1      -5.115  -3.249   2.593  1.00  0.00           C  
HETATM   76  C52 UNL     1      -4.820  -1.894   3.037  1.00  0.00           C  
HETATM   77  N12 UNL     1      -5.560  -0.840   3.467  1.00  0.00           N  
HETATM   78  O12 UNL     1      -3.495  -1.655   3.006  1.00  0.00           O  
HETATM   79  C53 UNL     1      -3.787  -4.236  -0.520  1.00  0.00           C  
HETATM   80  C54 UNL     1      -2.566  -4.206  -1.482  1.00  0.00           C  
HETATM   81  C55 UNL     1      -4.441  -5.547  -0.576  1.00  0.00           C  
HETATM   82  C56 UNL     1      -8.014  -1.470  -1.372  1.00  0.00           C  
HETATM   83  C57 UNL     1      -8.847  -2.552  -1.780  1.00  0.00           C  
HETATM   84  C58 UNL     1      -9.166  -3.820  -1.172  1.00  0.00           C  
HETATM   85  C59 UNL     1      -8.101  -4.778  -0.854  1.00  0.00           C  
HETATM   86  N13 UNL     1      -7.887  -5.892  -1.709  1.00  0.00           N  
HETATM   87  O13 UNL     1      -7.403  -4.589   0.174  1.00  0.00           O  
HETATM   88  C60 UNL     1      -8.355  -0.604  -0.235  1.00  0.00           C  
HETATM   89  C61 UNL     1      -8.585  -1.321   1.075  1.00  0.00           C  
HETATM   90  C62 UNL     1      -9.539   0.229  -0.634  1.00  0.00           C  
HETATM   91  C63 UNL     1      -9.307   1.001  -1.905  1.00  0.00           C  
HETATM   92  N14 UNL     1     -10.141   0.453  -3.024  1.00  0.00           N  
HETATM   93  O14 UNL     1      -8.600   1.922  -2.108  1.00  0.00           O  
HETATM   94  H1  UNL     1      -8.529   1.899   1.522  1.00  0.00           H  
HETATM   95  H2  UNL     1      -7.549   0.844   2.497  1.00  0.00           H  
HETATM   96  H3  UNL     1      -7.004   2.477   2.364  1.00  0.00           H  
HETATM   97  H4  UNL     1      -5.906  -3.393  -2.391  1.00  0.00           H  
HETATM   98  H5  UNL     1       0.034  -1.872   2.012  1.00  0.00           H  
HETATM   99  H6  UNL     1      -0.046  -3.250   0.754  1.00  0.00           H  
HETATM  100  H7  UNL     1      -1.132  -3.111   2.088  1.00  0.00           H  
HETATM  101  H8  UNL     1      -1.761   2.354  -0.815  1.00  0.00           H  
HETATM  102  H9  UNL     1      -1.440   0.777   1.721  1.00  0.00           H  
HETATM  103  H10 UNL     1       0.594   1.876   2.172  1.00  0.00           H  
HETATM  104  H11 UNL     1      -0.871   2.755   2.523  1.00  0.00           H  
HETATM  105  H12 UNL     1       0.141   3.730  -1.097  1.00  0.00           H  
HETATM  106  H13 UNL     1       1.720   3.144  -0.445  1.00  0.00           H  
HETATM  107  H14 UNL     1       0.181  -0.197  -1.854  1.00  0.00           H  
HETATM  108  H15 UNL     1       1.284   1.112  -1.409  1.00  0.00           H  
HETATM  109  H16 UNL     1      -0.491   1.414  -1.771  1.00  0.00           H  
HETATM  110  H17 UNL     1       1.773   1.010   0.517  1.00  0.00           H  
HETATM  111  H18 UNL     1       1.342  -0.076   1.740  1.00  0.00           H  
HETATM  112  H19 UNL     1       1.592  -1.932  -0.303  1.00  0.00           H  
HETATM  113  H20 UNL     1       2.180  -0.545  -1.198  1.00  0.00           H  
HETATM  114  H21 UNL     1       5.226  -0.442   0.616  1.00  0.00           H  
HETATM  115  H22 UNL     1       4.744   0.660  -2.165  1.00  0.00           H  
HETATM  116  H23 UNL     1       5.512   1.342  -0.678  1.00  0.00           H  
HETATM  117  H24 UNL     1       6.926  -0.601  -0.602  1.00  0.00           H  
HETATM  118  H25 UNL     1       4.826  -1.520  -2.550  1.00  0.00           H  
HETATM  119  H26 UNL     1       5.929  -2.599  -1.649  1.00  0.00           H  
HETATM  120  H27 UNL     1       6.464  -1.835  -3.212  1.00  0.00           H  
HETATM  121  H28 UNL     1       6.974   3.141  -1.982  1.00  0.00           H  
HETATM  122  H29 UNL     1       9.151  -1.093  -1.138  1.00  0.00           H  
HETATM  123  H30 UNL     1       8.158  -1.080   1.488  1.00  0.00           H  
HETATM  124  H31 UNL     1       8.827  -3.392   1.692  1.00  0.00           H  
HETATM  125  H32 UNL     1      10.010  -3.224   0.268  1.00  0.00           H  
HETATM  126  H33 UNL     1       8.335  -2.844  -1.064  1.00  0.00           H  
HETATM  127  H34 UNL     1      11.714  -2.000   0.911  1.00  0.00           H  
HETATM  128  H35 UNL     1      11.404   0.816   3.437  1.00  0.00           H  
HETATM  129  H36 UNL     1      16.074   2.056   1.934  1.00  0.00           H  
HETATM  130  H37 UNL     1      17.877   0.227  -0.751  1.00  0.00           H  
HETATM  131  H38 UNL     1      18.120   1.290   0.645  1.00  0.00           H  
HETATM  132  H39 UNL     1      17.411   1.968  -0.939  1.00  0.00           H  
HETATM  133  H40 UNL     1      16.407  -1.625  -1.570  1.00  0.00           H  
HETATM  134  H41 UNL     1      15.019  -0.910  -2.449  1.00  0.00           H  
HETATM  135  H42 UNL     1      16.518   0.084  -2.232  1.00  0.00           H  
HETATM  136  H43 UNL     1      13.490  -1.214  -0.654  1.00  0.00           H  
HETATM  137  H44 UNL     1      11.309  -0.747  -1.050  1.00  0.00           H  
HETATM  138  H45 UNL     1      11.742   1.412   0.406  1.00  0.00           H  
HETATM  139  H46 UNL     1      -3.722   0.475   1.866  1.00  0.00           H  
HETATM  140  H47 UNL     1      -4.686   1.953   2.101  1.00  0.00           H  
HETATM  141  H48 UNL     1      -2.984   1.885   2.644  1.00  0.00           H  
HETATM  142  H49 UNL     1      -5.388   3.790  -0.994  1.00  0.00           H  
HETATM  143  H50 UNL     1      -5.816   4.356   2.002  1.00  0.00           H  
HETATM  144  H51 UNL     1      -5.544   5.470   0.697  1.00  0.00           H  
HETATM  145  H52 UNL     1      -7.860   3.657   0.028  1.00  0.00           H  
HETATM  146  H53 UNL     1      -7.444   5.280  -0.426  1.00  0.00           H  
HETATM  147  H54 UNL     1     -10.339   4.517   1.281  1.00  0.00           H  
HETATM  148  H55 UNL     1      -9.424   3.867   2.671  1.00  0.00           H  
HETATM  149  H56 UNL     1      -3.852   3.709   2.537  1.00  0.00           H  
HETATM  150  H57 UNL     1      -3.799   5.253   1.674  1.00  0.00           H  
HETATM  151  H58 UNL     1      -2.321   4.339   1.695  1.00  0.00           H  
HETATM  152  H59 UNL     1      -1.944   4.277  -0.620  1.00  0.00           H  
HETATM  153  H60 UNL     1      -3.299   3.735  -1.787  1.00  0.00           H  
HETATM  154  H61 UNL     1      -1.878   6.701   0.116  1.00  0.00           H  
HETATM  155  H62 UNL     1      -3.514   7.313   0.417  1.00  0.00           H  
HETATM  156  H63 UNL     1      -2.296  -4.424   0.917  1.00  0.00           H  
HETATM  157  H64 UNL     1      -4.283  -5.082   2.096  1.00  0.00           H  
HETATM  158  H65 UNL     1      -3.195  -3.998   2.929  1.00  0.00           H  
HETATM  159  H66 UNL     1      -6.010  -3.206   1.975  1.00  0.00           H  
HETATM  160  H67 UNL     1      -5.422  -3.796   3.534  1.00  0.00           H  
HETATM  161  H68 UNL     1      -5.174   0.130   3.634  1.00  0.00           H  
HETATM  162  H69 UNL     1      -6.603  -0.894   3.687  1.00  0.00           H  
HETATM  163  H70 UNL     1      -1.677  -4.439  -0.840  1.00  0.00           H  
HETATM  164  H71 UNL     1      -2.688  -5.041  -2.195  1.00  0.00           H  
HETATM  165  H72 UNL     1      -2.486  -3.215  -1.931  1.00  0.00           H  
HETATM  166  H73 UNL     1      -4.894  -5.887   0.383  1.00  0.00           H  
HETATM  167  H74 UNL     1      -3.669  -6.332  -0.823  1.00  0.00           H  
HETATM  168  H75 UNL     1      -5.221  -5.624  -1.359  1.00  0.00           H  
HETATM  169  H76 UNL     1      -8.034  -0.725  -2.274  1.00  0.00           H  
HETATM  170  H77 UNL     1      -8.399  -2.857  -2.836  1.00  0.00           H  
HETATM  171  H78 UNL     1      -9.831  -2.104  -2.163  1.00  0.00           H  
HETATM  172  H79 UNL     1      -9.821  -4.381  -1.942  1.00  0.00           H  
HETATM  173  H80 UNL     1      -9.921  -3.770  -0.322  1.00  0.00           H  
HETATM  174  H81 UNL     1      -8.238  -6.834  -1.621  1.00  0.00           H  
HETATM  175  H82 UNL     1      -7.266  -5.666  -2.560  1.00  0.00           H  
HETATM  176  H83 UNL     1      -7.617  -1.310   1.678  1.00  0.00           H  
HETATM  177  H84 UNL     1      -9.315  -0.801   1.741  1.00  0.00           H  
HETATM  178  H85 UNL     1      -8.748  -2.405   0.978  1.00  0.00           H  
HETATM  179  H86 UNL     1     -10.026   0.799   0.149  1.00  0.00           H  
HETATM  180  H87 UNL     1     -10.329  -0.552  -0.905  1.00  0.00           H  
HETATM  181  H88 UNL     1      -9.839   0.642  -3.987  1.00  0.00           H  
HETATM  182  H89 UNL     1     -10.989  -0.083  -2.815  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3    3   60
CONECT    3    4   88
CONECT    4    5    5
CONECT    5    6   82
CONECT    6    7    7   97
CONECT    7    8   79
CONECT    8    9    9
CONECT    9   10   73
CONECT   10   11   12   12
CONECT   11   98   99  100
CONECT   12   13   23
CONECT   13   14   17
CONECT   14   15
CONECT   15   16   16   16
CONECT   17   18   57  101
CONECT   18   19   23  102
CONECT   19   20  103  104
CONECT   20   21   22   22
CONECT   21  105  106
CONECT   23   24   25
CONECT   24  107  108  109
CONECT   25   26  110  111
CONECT   26   27  112  113
CONECT   27   28   28   29
CONECT   29   30  114
CONECT   30   31  115  116
CONECT   31   32   33  117
CONECT   32  118  119  120
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  121
CONECT   37   38
CONECT   38   39   55  122
CONECT   39   40   42  123
CONECT   40   41  124  125
CONECT   41  126
CONECT   42   43
CONECT   43   44   55  127
CONECT   44   45   54
CONECT   45   46   46  128
CONECT   46   47
CONECT   47   48   48   54
CONECT   48   49  129
CONECT   49   50   51   51
CONECT   50  130  131  132
CONECT   51   52   53
CONECT   52  133  134  135
CONECT   53   54   54  136
CONECT   55   56  137
CONECT   56  138
CONECT   57   58   59   67
CONECT   58  139  140  141
CONECT   59   60   60
CONECT   60   61
CONECT   61   62   67  142
CONECT   62   63  143  144
CONECT   63   64  145  146
CONECT   64   65   66   66
CONECT   65  147  148
CONECT   67   68   69
CONECT   68  149  150  151
CONECT   69   70  152  153
CONECT   70   71   72   72
CONECT   71  154  155
CONECT   73   74   79  156
CONECT   74   75  157  158
CONECT   75   76  159  160
CONECT   76   77   78   78
CONECT   77  161  162
CONECT   79   80   81
CONECT   80  163  164  165
CONECT   81  166  167  168
CONECT   82   83   88  169
CONECT   83   84  170  171
CONECT   84   85  172  173
CONECT   85   86   87   87
CONECT   86  174  175
CONECT   88   89   90
CONECT   89  176  177  178
CONECT   90   91  179  180
CONECT   91   92   93   93
CONECT   92  181  182
END
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SMILES for #<Metabolite:0x000055b76c5a6cd8>

[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@]2([H])N([Co]C#N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[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)OP(O)(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=CC(C)=C(C)C=C12
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INCHI for #<Metabolite:0x000055b76c5a6cd8>

InChI=1S/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
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Synonyms
ValueSource
AnacobinHMDB
BerubigenHMDB
Betalin 12 crystallineHMDB
Betaline-12HMDB
BetolvexHMDB
BevidoxHMDB
Bevidox concentrateHMDB
BiocobalamineHMDB
ByladoceHMDB
Cabadon mHMDB
Cobadoce forteHMDB
CobalinHMDB
CobaviteHMDB
Copharvit 5000HMDB
CovitHMDB
CrystaminHMDB
CrystamineHMDB
CrystiminHMDB
CrystwelHMDB
Cyano-b12HMDB
Cyanobalamin concentrateHMDB
Cyanocob(III)alaminHMDB
Cyanocobalamin (JP15/usp)HMDB
CyanocobalamineHMDB
CyanocobalminHMDB
CycobeminHMDB
CycolaminHMDB
CykobeminHMDB
CykobeminetHMDB
CyominHMDB
CyredinHMDB
CytaconHMDB
CytamenHMDB
CytobionHMDB
DepinarHMDB
DicopacHMDB
DimethylbenzimidazoylcobamideHMDB
DistivitHMDB
DocemineHMDB
DocibinHMDB
DocivitHMDB
DodecabeeHMDB
DodecaviteHMDB
DodexHMDB
DuodecibinHMDB
EmbiolHMDB
EmociclinaHMDB
EritroneHMDB
ErycytolHMDB
ErythrotinHMDB
EuhaemonHMDB
Extrinsic factorHMDB
Factor IIHMDB
FerminHMDB
FresminHMDB
HemominHMDB
HepagonHMDB
HepavisHMDB
HepcoviteHMDB
Hylugel plusHMDB
Lactobacillus lactis dorner factorHMDB
MacrabinHMDB
MegabionHMDB
MegalovelHMDB
MilbedoceHMDB
MillevitHMDB
NagravonHMDB
NascobalHMDB
NormocytinHMDB
NovidroxinHMDB
PernaemonHMDB
PernaevitHMDB
PernipuronHMDB
PlecyaminHMDB
PoyaminHMDB
RebraminHMDB
RedaminaHMDB
RedisolHMDB
RhodacrystHMDB
RubesolHMDB
RubraminHMDB
RubripcaHMDB
RubrocitolHMDB
SytobexHMDB
VibaltHMDB
VibisoneHMDB
VirubraHMDB
Vita-rubraHMDB
Vitamin b12HMDB
Vitamin b12 complexHMDB
Vitamin b12 preparationHMDB
VitarubinHMDB
VitralHMDB
Chemical FormulaC63H89CoN14O14P
Average Molecular Weight1356.3731
Monoisotopic Molecular Weight1355.575230332
IUPAC Namecyanocobalamin
Traditional Namecyanocobalamin
CAS Registry Number68-19-9
SMILES
[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@@]2([H])N([Co]C#N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[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)OP(O)(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=CC(C)=C(C)C=C12
InChI Identifier
InChI=1S/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChI KeySEKGMJVHSBBHRD-WZHZPDAFSA-M