MiMeDB: Showing metabocard for Adenosylcobinamide-GDP (MMDBc0029919)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:46:50 UTC

Update Date

2022-08-31 17:37:37 UTC

Metabolite ID

MMDBc0029919

Metabolite Identification

Common Name

Adenosylcobinamide-GDP

Description

Adenosylcobinamide-GDP,a known de novo intermediate, is involved in Porphyrin and chlorophyll metabolism.In Salmonella typhimurium LT2, under anaerobic conditions, CobU (EC 2.7.7.62 and EC 2.7.1.156), CobT (EC 2.4.2.21), CobC (EC 3.1.3.73) and CobS (EC 2.7.8.26) catalyse reactions in the nucleotide loop

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241203492D          

113123  0  0  1  0            999 V2000
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M  CHG  1   1   1
M  END


  Mrv0541 02241203492D          

113123  0  0  1  0            999 V2000
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M  CHG  1   1   1
M  END
> <DATABASE_ID>
MMDBc0029919

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC4=C2N=CN=C4N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25?,28-,29-,30-,31+,33-,45-,46-,49?,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
IQTYKHRKNGVJEO-FGHWVWCISA-M

> <FORMULA>
C68H97CoN21O21P2

> <MOLECULAR_WEIGHT>
1665.5066

> <EXACT_MASS>
1664.597512489

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
159.93908623615167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-4-(2-{[2-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})cobaltylium

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-10.77980354256309

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
1.9371038318130465

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8512464904906927

> <JCHEM_PKA_STRONGEST_BASIC>
8.76714854763079

> <JCHEM_POLAR_SURFACE_AREA>
684.55

> <JCHEM_REFRACTIVITY>
396.59320000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-4-[2-({2-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]propyl}carbamoyl)ethyl]-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]({[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})cobaltylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Co   UNK     0      31.068 -20.430   0.000  0.00  0.00          Co+1
HETATM    2  N   UNK     0      29.428 -18.864   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      29.428 -22.153   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      32.773 -18.919   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      32.736 -22.107   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      36.526 -20.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.908 -19.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.687 -17.372   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.908 -21.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.678 -23.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.449 -17.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.302 -19.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.458 -23.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.265 -21.912   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.027 -20.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.213 -17.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.407 -19.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.325 -16.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.077 -16.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.213 -23.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.316 -24.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.077 -24.201   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.774 -16.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.923 -17.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.876 -20.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.793 -24.349   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.923 -23.293   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      39.287 -20.013   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      38.527 -22.422   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.684 -17.715   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.806 -16.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.344 -15.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.068 -15.287   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.712 -23.562   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.297 -25.906   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.645 -26.297   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.068 -25.739   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.774 -15.102   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.401 -13.920   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.452 -17.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.959 -25.878   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.915 -22.086   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.488 -24.739   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.594 -20.986   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.103 -22.422   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      38.008 -23.923   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      24.925 -16.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.028 -14.342   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.175 -24.989   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.963 -26.675   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.099 -14.323   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.212 -16.315   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.349 -26.509   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      42.058 -20.504   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      40.853 -23.710   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      23.405 -16.380   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0      25.703 -15.074   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      27.047 -12.803   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      23.664 -25.230   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      26.139 -26.166   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      26.954 -28.213   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      35.090 -12.785   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0      36.424 -15.093   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      38.740 -16.306   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      35.497 -28.038   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      43.281 -21.347   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      42.605 -18.910   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      25.721 -12.025   0.000  0.00  0.00           N+0
HETATM   69  O   UNK     0      28.381 -12.053   0.000  0.00  0.00           O+0
HETATM   70  N   UNK     0      25.629 -28.983   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0      28.270 -28.992   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      39.510 -14.972   0.000  0.00  0.00           N+0
HETATM   73  O   UNK     0      39.519 -17.641   0.000  0.00  0.00           O+0
HETATM   74  N   UNK     0      34.246 -28.918   0.000  0.00  0.00           N+0
HETATM   75  O   UNK     0      36.906 -28.668   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      44.689 -20.319   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      43.430 -22.969   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      44.263 -18.919   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      25.629 -30.567   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      46.117 -20.949   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      44.949 -23.645   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      24.248 -31.373   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0      46.311 -22.645   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      47.386 -20.013   0.000  0.00  0.00           N+0
HETATM   85  O   UNK     0      24.248 -32.958   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      22.877 -30.567   0.000  0.00  0.00           C+0
HETATM   87  P   UNK     0      22.840 -33.773   0.000  0.00  0.00           P+0
HETATM   88  O   UNK     0      23.412 -35.086   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      21.758 -32.467   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      21.690 -34.922   0.000  0.00  0.00           O+0
HETATM   91  P   UNK     0      24.330 -36.311   0.000  0.00  0.00           P+0
HETATM   92  O   UNK     0      25.666 -35.413   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      25.393 -37.696   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      23.099 -37.378   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      26.870 -34.320   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      28.427 -34.830   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      29.715 -33.903   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      28.927 -36.368   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      31.050 -34.895   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      30.549 -36.368   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      28.409 -37.906   0.000  0.00  0.00           O+0
HETATM  102  N   UNK     0      32.560 -34.404   0.000  0.00  0.00           N+0
HETATM  103  O   UNK     0      31.494 -37.693   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      33.802 -35.275   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      33.116 -32.773   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      35.247 -34.209   0.000  0.00  0.00           C+0
HETATM  107  N   UNK     0      33.959 -36.933   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      34.812 -32.782   0.000  0.00  0.00           N+0
HETATM  109  C   UNK     0      36.721 -34.858   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      35.516 -37.619   0.000  0.00  0.00           C+0
HETATM  111  N   UNK     0      37.069 -36.682   0.000  0.00  0.00           N+0
HETATM  112  O   UNK     0      38.018 -33.894   0.000  0.00  0.00           O+0
HETATM  113  N   UNK     0      35.692 -39.322   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    7    8                                                  
CONECT    3    9   10                                                       
CONECT    4   11   12                                                       
CONECT    5   13   14                                                       
CONECT    6    1   15                                                       
CONECT    7    2   16   17    9                                             
CONECT    8    2   18   19                                                  
CONECT    9    3   20    7                                                  
CONECT   10    3   21   22                                                  
CONECT   11    4   23   19                                                  
CONECT   12    4   24   25                                                  
CONECT   13    5   26   22                                                  
CONECT   14    5   27   25                                                  
CONECT   15    6   28   29                                                  
CONECT   16    7   30   31   18                                             
CONECT   17    7                                                            
CONECT   18    8   32   16                                                  
CONECT   19    8   33   11                                                  
CONECT   20    9   34   21                                                  
CONECT   21   10   35   36   20                                             
CONECT   22   10   37   13                                                  
CONECT   23   11   38   39   24                                             
CONECT   24   12   40   23                                                  
CONECT   25   12   14                                                       
CONECT   26   13   41   27                                                  
CONECT   27   14   42   43   26                                             
CONECT   28   15   44                                                       
CONECT   29   15   45   46                                                  
CONECT   30   16   47                                                       
CONECT   31   16                                                            
CONECT   32   18   48                                                       
CONECT   33   19                                                            
CONECT   34   20   49                                                       
CONECT   35   21   50                                                       
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23   51                                                       
CONECT   39   23                                                            
CONECT   40   24   52                                                       
CONECT   41   26   53                                                       
CONECT   42   27                                                            
CONECT   43   27                                                            
CONECT   44   28   54   45                                                  
CONECT   45   29   55   44                                                  
CONECT   46   29                                                            
CONECT   47   30   56   57                                                  
CONECT   48   32   58                                                       
CONECT   49   34   59   60                                                  
CONECT   50   35   61                                                       
CONECT   51   38   62   63                                                  
CONECT   52   40   64                                                       
CONECT   53   41   65                                                       
CONECT   54   44   66   67                                                  
CONECT   55   45                                                            
CONECT   56   47                                                            
CONECT   57   47                                                            
CONECT   58   48   68   69                                                  
CONECT   59   49                                                            
CONECT   60   49                                                            
CONECT   61   50   70   71                                                  
CONECT   62   51                                                            
CONECT   63   51                                                            
CONECT   64   52   72   73                                                  
CONECT   65   53   74   75                                                  
CONECT   66   54   76   77                                                  
CONECT   67   54   78                                                       
CONECT   68   58                                                            
CONECT   69   58                                                            
CONECT   70   61   79                                                       
CONECT   71   61                                                            
CONECT   72   64                                                            
CONECT   73   64                                                            
CONECT   74   65                                                            
CONECT   75   65                                                            
CONECT   76   66   80   78                                                  
CONECT   77   66   81                                                       
CONECT   78   67   76                                                       
CONECT   79   70   82                                                       
CONECT   80   76   83   84                                                  
CONECT   81   77   83                                                       
CONECT   82   79   85   86                                                  
CONECT   83   80   81                                                       
CONECT   84   80                                                            
CONECT   85   82   87                                                       
CONECT   86   82                                                            
CONECT   87   85   88   89   90                                             
CONECT   88   87   91                                                       
CONECT   89   87                                                            
CONECT   90   87                                                            
CONECT   91   88   92   93   94                                             
CONECT   92   91   95                                                       
CONECT   93   91                                                            
CONECT   94   91                                                            
CONECT   95   92   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96   99                                                       
CONECT   98   96  100  101                                                  
CONECT   99   97  102  100                                                  
CONECT  100   98  103   99                                                  
CONECT  101   98                                                            
CONECT  102   99  104  105                                                  
CONECT  103  100                                                            
CONECT  104  102  106  107                                                  
CONECT  105  102  108                                                       
CONECT  106  104  109  108                                                  
CONECT  107  104  110                                                       
CONECT  108  105  106                                                       
CONECT  109  106  111  112                                                  
CONECT  110  107  113  111                                                  
CONECT  111  109  110                                                       
CONECT  112  109                                                            
CONECT  113  110                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  246    0
END

Synonyms

Value	Source
Adenosine-GDP-cobinamide	HMDB

Molecular Formula

C₆₈H₉₇CoN₂₁O₂₁P₂

Average Mass

1665.5066

Monoisotopic Mass

1664.597512489

IUPAC Name

[(1R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-4-(2-{[2-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})cobaltylium

Traditional Name

[(1R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-4-[2-({2-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]propyl}carbamoyl)ethyl]-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]({[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})cobaltylium

CAS Registry Number

Not Available

SMILES

CC(CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC4=C2N=CN=C4N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(N)NC2=O

InChI Identifier

InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25?,28-,29-,30-,31+,33-,45-,46-,49?,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1

InChI Key

IQTYKHRKNGVJEO-FGHWVWCISA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 3-oxoacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Diterpenoid
Pentose phosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Imidolactam
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
1,3-dicarbonyl compound
Phosphoric acid ester
Pyrimidine
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Ketone
Sulfenyl compound
Azacycle
Thiocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-11	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	684.55 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	396.59 m³·mol⁻¹	ChemAxon
Polarizability	159.94 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018827	Hydrogen Ion	Pyrophosphate	Bifunctional adenosylcobalamin biosynthesis protein CobU	Synthesis	PathBank	31602464
MMDBr0018829	N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole	Hydrogen Ion	Adenosylcobinamide-GDP ribazoletransferase	Transfer of ribazole	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028838

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Adenosylcobinamide-GDP (MMDBc0029919)

MOL for #<Metabolite:0x0000564af00bed20>

3D MOL for #<Metabolite:0x0000564af00bed20>

3D SDF for #<Metabolite:0x0000564af00bed20>

3D-SDF for #<Metabolite:0x0000564af00bed20>

PDB for #<Metabolite:0x0000564af00bed20>

3D PDB for #<Metabolite:0x0000564af00bed20>

SMILES for #<Metabolite:0x0000564af00bed20>

INCHI for #<Metabolite:0x0000564af00bed20>

Structure for #<Metabolite:0x0000564af00bed20>

3D Structure for #<Metabolite:0x0000564af00bed20>