NP-MRD: Showing NP-Card for Adenosyl cobinamide phosphate (NP0091970)

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Record Information

Version

1.0

Created at

2022-05-11 18:53:29 UTC

Updated at

2022-05-11 18:53:29 UTC

NP-MRD ID

NP0091970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adenosyl cobinamide phosphate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203492D          

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M  CHG  1  76   2
M  END

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M  CHG  1  14   2
M  END


  Mrv0541 02241203492D          

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   14.2547  -14.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2450   -8.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7297  -14.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1422  -14.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8214  -10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6089  -13.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7839  -13.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1422  -11.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7922  -11.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5547  -11.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3797  -11.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2547  -12.6483    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   11.4089   -9.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8161   -8.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1421   -9.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7922  -12.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3893  -17.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3893  -17.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1666  -17.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2779  -18.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2779  -19.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5006  -20.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
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  3  5  2  0  0  0  0
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  1  9  1  0  0  0  0
 10  3  1  0  0  0  0
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 88 91  2  0  0  0  0
M  CHG  1  76   2
M  END
> <DATABASE_ID>
NP0091970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++]CC3OC(C(O)C3O)N3C=NC4=C3N=CN=C4N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1

> <INCHI_KEY>
QYLVQAVCDRLDAQ-VUCSARQQSA-M

> <FORMULA>
C58H85CoN16O14P

> <MOLECULAR_WEIGHT>
1320.3013

> <EXACT_MASS>
1319.550078214

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
130.2687726303199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-18-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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]cobaltbis(ylium)

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-7.476352561283241

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
6.6226627444196895

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5158372153039164

> <JCHEM_PKA_STRONGEST_BASIC>
8.761654823774233

> <JCHEM_POLAR_SURFACE_AREA>
514.03

> <JCHEM_REFRACTIVITY>
324.56950000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-18-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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]cobaltbis(ylium)

> <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  C   UNK     0      37.447 -15.618   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.587 -14.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.983 -15.511   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      37.263 -12.957   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      39.659 -14.127   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      38.799 -12.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      35.106 -14.764   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      35.051 -16.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      36.498 -16.831   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      39.844 -16.788   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      31.383 -13.343   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      32.372 -14.523   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      32.200 -12.037   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.800 -13.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.694 -12.411   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.874 -11.422   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      31.624 -10.609   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      29.847 -13.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.286 -20.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.970 -20.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.720 -22.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.498 -23.603   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.720 -24.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.970 -26.714   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.286 -26.714   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      25.053 -22.009   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      28.203 -22.009   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      28.203 -25.198   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      25.053 -25.198   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      29.331 -27.414   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.331 -28.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.665 -29.724   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.665 -31.264   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.998 -32.034   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      30.459 -20.881   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.331 -18.252   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.665 -17.482   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      30.665 -15.942   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      29.331 -19.792   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.609 -19.714   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.609 -27.492   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.459 -26.325   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.926 -28.954   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.593 -29.725   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.593 -31.265   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      23.927 -32.034   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.837 -26.325   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.297 -20.881   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.527 -19.547   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.987 -19.547   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      23.925 -18.252   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.258 -17.482   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.257 -15.942   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      26.591 -15.171   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      23.925 -19.792   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.837 -20.881   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.537 -22.281   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.987 -24.992   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      20.527 -24.992   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.297 -26.325   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      22.592 -28.184   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.925 -27.414   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.997 -22.281   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      26.609 -18.174   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.609 -29.032   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      31.229 -27.659   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      31.999 -26.325   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      30.665 -19.022   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.067 -19.547   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      23.537 -24.925   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      21.997 -24.925   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0      31.999 -20.881   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      35.079 -20.881   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      32.769 -22.215   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      34.309 -22.215   0.000  0.00  0.00           C+0
HETATM   76 Co   UNK     0      26.609 -23.610   0.000  0.00  0.00          Co+2
HETATM   77  N   UNK     0      21.297 -18.214   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      23.923 -15.172   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      31.999 -18.252   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      35.079 -23.549   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      29.331 -32.034   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0      21.297 -23.658   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      21.260 -32.035   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0      21.260 -33.575   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      24.578 -33.575   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      22.919 -34.533   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      22.919 -36.449   0.000  0.00  0.00           O+0
HETATM   88  P   UNK     0      21.260 -37.406   0.000  0.00  0.00           P+0
HETATM   89  O   UNK     0      22.218 -39.065   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      20.302 -35.747   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      19.601 -38.364   0.000  0.00  0.00           O+0
CONECT    1    3    2    9                                                  
CONECT    2    4    7    1                                                  
CONECT    3    1    5   10                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    8    2   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8    1                                                       
CONECT   10    3                                                            
CONECT   11   12   13   18                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15   17                                                  
CONECT   14   12   15    7                                                  
CONECT   15   13   14   16                                                  
CONECT   16   15                                                            
CONECT   17   13                                                            
CONECT   18   11   76                                                       
CONECT   19   40   26   55                                                  
CONECT   20   27   39   40                                                  
CONECT   21   22   27   35                                                  
CONECT   22   23   21                                                       
CONECT   23   28   42   22                                                  
CONECT   24   41   30   28                                                  
CONECT   25   41   29   62                                                  
CONECT   26   19   57                                                       
CONECT   27   21   20                                                       
CONECT   28   24   23                                                       
CONECT   29   25   70   76                                                  
CONECT   30   24   42   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   81                                                  
CONECT   34   33                                                            
CONECT   35   21   39   72                                                  
CONECT   36   39   37                                                       
CONECT   37   36   38   79                                                  
CONECT   38   37                                                            
CONECT   39   35   20   36   68                                             
CONECT   40   20   19   64                                                  
CONECT   41   24   25   65                                                  
CONECT   42   30   23   66   67                                             
CONECT   43   62   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   83   46                                                  
CONECT   46   45                                                            
CONECT   47   70   62   60                                                  
CONECT   48   56   49                                                       
CONECT   49   48   50   77                                                  
CONECT   50   49                                                            
CONECT   51   55   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   78                                                  
CONECT   54   53                                                            
CONECT   55   19   56   51                                                  
CONECT   56   57   55   48   69                                             
CONECT   57   26   56   70   63                                             
CONECT   58   59                                                            
CONECT   59   60   82   58                                                  
CONECT   60   47   59                                                       
CONECT   61   62                                                            
CONECT   62   25   47   43   61                                             
CONECT   63   57                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   42                                                            
CONECT   68   39                                                            
CONECT   69   56                                                            
CONECT   70   29   47   57   71                                             
CONECT   71   70                                                            
CONECT   72   35   74                                                       
CONECT   73   75                                                            
CONECT   74   72   75                                                       
CONECT   75   73   74   80                                                  
CONECT   76   29   18                                                       
CONECT   77   49                                                            
CONECT   78   53                                                            
CONECT   79   37                                                            
CONECT   80   75                                                            
CONECT   81   33                                                            
CONECT   82   59                                                            
CONECT   83   45   84                                                       
CONECT   84   83   86                                                       
CONECT   85   86                                                            
CONECT   86   84   85   87                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  196    0
END

View in JSmol

Synonyms

Value	Source
Adenosyl cobinamide phosphoric acid	Generator

Chemical Formula

C₅₈H₈₅CoN₁₆O₁₄P

Average Mass

1320.3013 Da

Monoisotopic Mass

1319.55008 Da

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-18-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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]cobaltbis(ylium)

Traditional Name

{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-2,3,6,8,13,13,16,18-octamethyl-18-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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]cobaltbis(ylium)

CAS Registry Number

Not Available

SMILES

C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++]CC3OC(C(O)C3O)N3C=NC4=C3N=CN=C4N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)OP(O)(O)=O

InChI Identifier

InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1

InChI Key

QYLVQAVCDRLDAQ-VUCSARQQSA-M

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Phosphoethanolamine
Aminopyrimidine
Monoalkyl phosphate
Fatty amide
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Fatty acyl
Azole
Tetrahydrofuran
Pyrroline
Pyrrolidine
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
1,2-diol
Ketimine
Amino acid or derivatives
Primary carboxylic acid amide
Organic metal salt
Oxacycle
Azacycle
Carboxylic acid derivative
Organic transition metal salt
Organometallic compound
Primary amine
Hydrocarbon derivative
Organic salt
Imine
Organic oxide
Organic oxygen compound
Transition metal alkyl
Organopnictogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic cobalt salt
Organonitrogen compound
Organooxygen compound
Amine
Organic transition metal moeity
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.69	ALOGPS
logP	-7.5	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	514.03 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	324.57 m³·mol⁻¹	ChemAxon
Polarizability	130.27 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028837

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

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Adenosyl cobinamide phosphate (NP0091970)

MOL for NP0091970 (Adenosyl cobinamide phosphate)

3D MOL for NP0091970 (Adenosyl cobinamide phosphate)

3D SDF for NP0091970 (Adenosyl cobinamide phosphate)

3D-SDF for NP0091970 (Adenosyl cobinamide phosphate)

PDB for NP0091970 (Adenosyl cobinamide phosphate)

3D PDB for NP0091970 (Adenosyl cobinamide phosphate)

SMILES for NP0091970 (Adenosyl cobinamide phosphate)

INCHI for NP0091970 (Adenosyl cobinamide phosphate)

Structure for NP0091970 (Adenosyl cobinamide phosphate)

3D Structure for NP0091970 (Adenosyl cobinamide phosphate)