MiMeDB: Showing metabocard for Adenosylcob(III)yrinic acid a,c-diamide (MMDBc0031768)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:48:32 UTC

Update Date

2022-08-31 18:24:30 UTC

Metabolite ID

MMDBc0031768

Metabolite Identification

Common Name

Adenosylcob(III)yrinic acid a,c-diamide

Description

Most prokaryotic organisms as well as animals (including human) and protists have enzyme that require adenosylcobalamin as cofactor, whereas plants and fungi are thought not to use it. It is one of the most structurally complex protein cofactors ans its biosynthesis remains one of the most enigmatic and exigent metabolic pathways in nature, requiring around 30 enzymes. Two distinct yet similar routes exist, known as the oxygene-dependent (aerobic route) and oxygen-independent (anaerobic route) pathways. These pathways diverge at precorrin-2 and merge again at adenosylcobyrate. The major difference between these two routes include the timing of cobalt insertion, the requirement for oxygen and the nature of the extruded carbon fragment which is lost during the ring construction process.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211182D          

 91 96  0  0  0  0            999 V2000
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M  CHG  1  82   3
M  END


  Mrv0541 10101211182D          

 91 96  0  0  0  0            999 V2000
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    4.2868   -1.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1926    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -1.2310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4622    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -1.4860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9075   -0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1767    2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -0.1511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1767    2.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    1.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1767    0.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -2.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325   -0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.8313    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
   -2.6778    1.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -1.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -1.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740   -2.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821   -1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2375   -0.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 21  1  1  4  0  0  0
 22  2  1  4  0  0  0
 23  9  1  6  0  0  0
 24 10  1  1  0  0  0
 25 11  1  6  0  0  0
 26 17  1  1  0  0  0
 27 18  2  0  0  0  0
 27 23  1  0  0  0  0
 18 28  1  4  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 21  2  0  0  0  0
 36 24  1  0  0  0  0
 37 22  2  0  0  0  0
 37 25  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 26  1  0  0  0  0
 41  3  1  0  0  0  0
 41  4  1  0  0  0  0
 41 24  1  0  0  0  0
 41 28  1  0  0  0  0
 42  5  1  1  0  0  0
 42 16  1  6  0  0  0
 42 26  1  0  0  0  0
 42 38  1  0  0  0  0
 43  6  1  6  0  0  0
 43 19  1  1  0  0  0
 43 23  1  0  0  0  0
 43 39  1  0  0  0  0
 44  7  1  6  0  0  0
 44 20  1  1  0  0  0
 44 25  1  0  0  0  0
 45  8  1  6  0  0  0
 45 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 29  2  0  0  0  0
 47 30  2  0  0  0  0
 48 27  1  0  0  0  0
 48 39  2  0  0  0  0
 49 28  2  0  0  0  0
 49 36  1  0  0  0  0
 50 38  2  0  0  0  0
 50 40  1  0  0  0  0
 51 37  1  0  0  0  0
 51 45  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  2  0  0  0  0
 55 31  1  0  0  0  0
 56 32  2  0  0  0  0
 57 32  1  0  0  0  0
 58 33  2  0  0  0  0
 59 33  1  0  0  0  0
 60 34  2  0  0  0  0
 61 34  1  0  0  0  0
 62 35  2  0  0  0  0
 63 35  1  0  0  0  0
 67 64  1  1  0  0  0
 69 67  1  0  0  0  0
 70 69  1  0  0  0  0
 71 68  2  0  0  0  0
 72 68  1  0  0  0  0
 73 70  1  0  0  0  0
 74 71  1  0  0  0  0
 75 65  2  0  0  0  0
 75 71  1  0  0  0  0
 76 65  1  0  0  0  0
 76 72  2  0  0  0  0
 77 66  2  0  0  0  0
 77 68  1  0  0  0  0
 78 66  1  0  0  0  0
 78 72  1  0  0  0  0
 73 78  1  1  0  0  0
 69 79  1  6  0  0  0
 70 80  1  6  0  0  0
 81 67  1  0  0  0  0
 81 73  1  0  0  0  0
 23 83  1  1  0  0  0
 24 84  1  6  0  0  0
 25 85  1  1  0  0  0
 26 86  1  6  0  0  0
 87 40  1  0  0  0  0
 67 88  1  6  0  0  0
 69 89  1  1  0  0  0
 70 90  1  1  0  0  0
 73 91  1  6  0  0  0
M  CHG  1  82   3
M  END
> <DATABASE_ID>
MMDBc0031768

> <DATABASE_NAME>
MIME

> <SMILES>
[Co+3].[H][C@]1(C)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O.[H][C@@]1(CCC(O)=O)C2=CC3=NC(=C(C)C4=NC([H])([C@]([H])(CC(O)=O)[C@@]4(C)CCC(O)=O)[C@]4(C)NC(=C(C)C(=N2)[C@@]1(C)CC(O)=N)[C@@]([H])(CCC(O)=O)[C@]4(C)CC(O)=N)[C@@]([H])(CCC(O)=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H62N6O12.C10H13N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
MEXRZHASDDAAJB-QOCQOLRHSA-N

> <FORMULA>
C55H75CoN11O15

> <MOLECULAR_WEIGHT>
1189.1819

> <EXACT_MASS>
1188.477610979

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
91.95974421684647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol 3-[(2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-19-(carboxymethyl)-3,8-bis(C-hydroxycarbonimidoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoic acid

> <JCHEM_LOGP>
0.8848161308679009

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6660929540469334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1886541884504953

> <JCHEM_PKA_STRONGEST_BASIC>
8.95479962775535

> <JCHEM_POLAR_SURFACE_AREA>
323.77

> <JCHEM_REFRACTIVITY>
251.16270000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion 3-[(2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-19-(carboxymethyl)-3,8-bis(C-hydroxycarbonimidoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoic acid 5'-deoxyadenosine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   82 Co   UNK     0       0.000   0.000   0.000  0.00  0.00          Co+3
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   41                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9   12   23                                                       
CONECT   10   13   24                                                       
CONECT   11   14   25                                                       
CONECT   12    9   31                                                       
CONECT   13   10   32                                                       
CONECT   14   11   33                                                       
CONECT   15   16   34                                                       
CONECT   16   15   42                                                       
CONECT   17   26   35                                                       
CONECT   18   27   28                                                       
CONECT   19   29   43                                                       
CONECT   20   30   44                                                       
CONECT   21    1   36   38                                                  
CONECT   22    2   37   39                                                  
CONECT   23    9   27   43   83                                             
CONECT   24   10   36   41   84                                             
CONECT   25   11   37   44   85                                             
CONECT   26   17   40   42   86                                             
CONECT   27   18   23   48                                                  
CONECT   28   18   41   49                                                  
CONECT   29   19   46   52                                                  
CONECT   30   20   47   53                                                  
CONECT   31   12   54   55                                                  
CONECT   32   13   56   57                                                  
CONECT   33   14   58   59                                                  
CONECT   34   15   60   61                                                  
CONECT   35   17   62   63                                                  
CONECT   36   21   24   49                                                  
CONECT   37   22   25   51                                                  
CONECT   38   21   42   50                                                  
CONECT   39   22   43   48                                                  
CONECT   40   26   45   50   87                                             
CONECT   41    3    4   24   28                                             
CONECT   42    5   16   26   38                                             
CONECT   43    6   19   23   39                                             
CONECT   44    7   20   25   45                                             
CONECT   45    8   40   44   51                                             
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   27   39                                                       
CONECT   49   28   36                                                       
CONECT   50   38   40                                                       
CONECT   51   37   45                                                       
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   64   67                                                            
CONECT   65   75   76                                                       
CONECT   66   77   78                                                       
CONECT   67   64   69   81   88                                             
CONECT   68   71   72   77                                                  
CONECT   69   67   70   79   89                                             
CONECT   70   69   73   80   90                                             
CONECT   71   68   74   75                                                  
CONECT   72   68   76   78                                                  
CONECT   73   70   78   81   91                                             
CONECT   74   71                                                            
CONECT   75   65   71                                                       
CONECT   76   65   72                                                       
CONECT   77   66   68                                                       
CONECT   78   66   72   73                                                  
CONECT   79   69                                                            
CONECT   80   70                                                            
CONECT   81   67   73                                                       
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   40                                                            
CONECT   88   67                                                            
CONECT   89   69                                                            
CONECT   90   70                                                            
CONECT   91   73                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  192    0
END

Synonyms

Value	Source
Adenosylcob(III)yrinate a,c-diamide	Generator
Cobalt(3+) ion (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol 3-[(2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-19-(carboxymethyl)-3,8-bis[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoate	Generator

Molecular Formula

C₅₅H₇₅CoN₁₁O₁₅

Average Mass

1189.1819

Monoisotopic Mass

1188.477610979

IUPAC Name

cobalt(3+) ion (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol 3-[(2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-19-(carboxymethyl)-3,8-bis(C-hydroxycarbonimidoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoic acid

Traditional Name

cobalt(3+) ion 3-[(2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-19-(carboxymethyl)-3,8-bis(C-hydroxycarbonimidoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoic acid 5'-deoxyadenosine

CAS Registry Number

Not Available

SMILES

[Co+3].[H][C@]1(C)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O.[H][C@@]1(CCC(O)=O)C2=CC3=NC(=C(C)C4=NC([H])([C@]([H])(CC(O)=O)[C@@]4(C)CCC(O)=O)[C@]4(C)NC(=C(C)C(=N2)[C@@]1(C)CC(O)=N)[C@@]([H])(CCC(O)=O)[C@]4(C)CC(O)=N)[C@@]([H])(CCC(O)=O)C3(C)C

InChI Identifier

InChI=1S/C45H62N6O12.C10H13N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1

InChI Key

MEXRZHASDDAAJB-QOCQOLRHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Substituents

Metallotetrapyrrole skeleton
5'-deoxyribonucleoside
N-glycosyl compound
Glycosyl compound
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Tetrahydrofuran
Pyrroline
Pyrrolidine
Imidazole
Azole
Secondary alcohol
Ketimine
Oxacycle
Azacycle
Organic transition metal salt
Secondary amine
Enamine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic cobalt salt
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Imine
Amine
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.88	ChemAxon
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	323.77 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	251.16 m³·mol⁻¹	ChemAxon
Polarizability	91.96 Å³	ChemAxon
Number of Rings	8	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	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

Not Available

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

Not Available

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

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Adenosylcob(III)yrinic acid a,c-diamide (MMDBc0031768)

MOL for #<Metabolite:0x0000559d051667f8>

3D MOL for #<Metabolite:0x0000559d051667f8>

3D SDF for #<Metabolite:0x0000559d051667f8>

3D-SDF for #<Metabolite:0x0000559d051667f8>

PDB for #<Metabolite:0x0000559d051667f8>

3D PDB for #<Metabolite:0x0000559d051667f8>

SMILES for #<Metabolite:0x0000559d051667f8>

INCHI for #<Metabolite:0x0000559d051667f8>

Structure for #<Metabolite:0x0000559d051667f8>

3D Structure for #<Metabolite:0x0000559d051667f8>