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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:24:08 UTC

Update Date

2021-09-26 23:01:51 UTC

HMDB ID

HMDB0250398

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Coformycin

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Coformycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Coformycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0250398
     RDKit          3D
Coformycin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.0321   -1.6673    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.6346    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.9309   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.1382   -0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.0743   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    0.1596   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.2722   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.3215   -2.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.2408   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.1388    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.0295    1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.3274    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -0.7356    1.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.9524    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    0.2552   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.3474   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    1.0653   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    2.2342   -0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.3480   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.0260   -2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -1.2808    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.3365    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.5896    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -1.7513   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.2360    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    0.3123   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.2366    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.2274    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -1.1015    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.8162   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.1503    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    1.3020   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.3118   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    2.5449    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    0.8866   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -0.9577   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 10  6  1  0
 15  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

Structure #1
  Mrv0541 02241207082D          

 20 22  0  0  0  0            999 V2000
    1.9856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.5261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    2.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    5.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    3.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    3.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250398

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C1NC=NCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)

> <INCHI_KEY>
YOOVTUPUBVHMPG-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O5

> <MOLECULAR_WEIGHT>
284.2685

> <EXACT_MASS>
284.112069642

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.421266033934405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{8-hydroxy-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.835981634333333

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.100150350122796

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359092663206106

> <JCHEM_PKA_STRONGEST_BASIC>
6.516646654107501

> <JCHEM_POLAR_SURFACE_AREA>
132.36

> <JCHEM_REFRACTIVITY>
66.2587

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{8-hydroxy-4H,7H,8H-imidazo[4,5-d][1,3]diazepin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250398
     RDKit          3D
Coformycin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.0321   -1.6673    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.6346    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.9309   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.1382   -0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.0743   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    0.1596   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.2722   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.3215   -2.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.2408   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.1388    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.0295    1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.3274    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -0.7356    1.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.9524    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    0.2552   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.3474   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    1.0653   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    2.2342   -0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.3480   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.0260   -2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -1.2808    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.3365    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.5896    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -1.7513   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.2360    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    0.3123   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.2366    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.2274    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -1.1015    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.8162   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.1503    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    1.3020   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.3118   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    2.5449    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    0.8866   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -0.9577   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 10  6  1  0
 15  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.706   1.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.650   8.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.706   4.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.369   2.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.205   1.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.404   7.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.001   2.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.939   8.051   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.034   6.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.001   3.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.939   5.559   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.375   2.849   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.205   4.579   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.463   1.603   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.463   4.095   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -5.057   7.854   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.862  -0.383   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.463   9.516   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.506   6.805   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.404   6.035   0.000  0.00  0.00           O+0
CONECT    1    5   12                                                       
CONECT    2    6   16                                                       
CONECT    3   12   13                                                       
CONECT    4   14   15                                                       
CONECT    5    1    7   17                                                  
CONECT    6    2    8   20                                                  
CONECT    7    5   10   14                                                  
CONECT    8    6    9   18                                                  
CONECT    9    8   11   19                                                  
CONECT   10    7   13   15                                                  
CONECT   11    9   15   20                                                  
CONECT   12    1    3                                                       
CONECT   13    3   10                                                       
CONECT   14    4    7                                                       
CONECT   15    4   10   11                                                  
CONECT   16    2                                                            
CONECT   17    5                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0250398
HETATM    1  O1  UNL     1      -3.032  -1.667   2.122  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.381  -0.635   1.255  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.015  -0.931  -0.170  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.671  -1.138  -0.370  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.046   0.074  -0.104  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.274   0.160  -0.661  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.626   0.272  -1.955  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.972   0.321  -2.062  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.498   0.241  -0.834  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.420   0.139   0.045  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.517   0.029   1.461  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.672  -0.327   2.246  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.790  -0.736   1.754  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.224  -0.952   0.392  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.935   0.255  -0.473  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.763   0.347  -1.562  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.977   1.065  -0.815  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.103   2.234  -0.062  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.288   0.348  -0.970  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.553   0.026  -2.310  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.963  -1.281   3.027  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.036   0.336   1.622  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.509  -0.590   1.286  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.632  -1.751  -0.530  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.101   0.236   0.986  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.100   0.312  -2.755  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.639   0.237   1.966  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.534  -0.227   3.299  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.319  -1.102   0.393  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.704  -1.816  -0.078  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.157   1.150   0.179  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.034   1.302  -1.751  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.588   1.312  -1.801  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.158   2.545   0.099  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.145   0.887  -0.540  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.777  -0.958  -2.329  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3   22   23
CONECT    3    4   19   24
CONECT    4    5
CONECT    5    6   17   25
CONECT    6    7   10
CONECT    7    8    8   26
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14
CONECT   14   15   29   30
CONECT   15   16   31
CONECT   16   32
CONECT   17   18   19   33
CONECT   18   34
CONECT   19   20   35
CONECT   20   36
END

HMDB0250398
     RDKit          3D
Coformycin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -3.0321   -1.6673    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.6346    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.9309   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.1382   -0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.0743   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    0.1596   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.2722   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.3215   -2.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.2408   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.1388    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.0295    1.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.3274    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -0.7356    1.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.9524    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    0.2552   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.3474   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    1.0653   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    2.2342   -0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.3480   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.0260   -2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -1.2808    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.3365    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.5896    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324   -1.7513   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.2360    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    0.3123   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.2366    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.2274    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -1.1015    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.8162   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.1503    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    1.3020   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.3118   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    2.5449    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    0.8866   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -0.9577   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 10  6  1  0
 15  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Coformycin	MeSH

Chemical Formula

C₁₁H₁₆N₄O₅

Average Molecular Weight

284.2685

Monoisotopic Molecular Weight

284.112069642

IUPAC Name

2-{8-hydroxy-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-{8-hydroxy-4H,7H,8H-imidazo[4,5-d][1,3]diazepin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C1NC=NCC2O

InChI Identifier

InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)

InChI Key

YOOVTUPUBVHMPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Imidazo-meta-diazepine
Imidazodiazepine
Pentose monosaccharide
Meta-diazepine
Monosaccharide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Amidine
Azacycle
Oxacycle
Carboxylic acid amidine
Formamidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-2.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	6.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.26 m³·mol⁻¹	ChemAxon
Polarizability	27.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.476	30932474
DeepCCS	[M-H]-	153.118	30932474
DeepCCS	[M-2H]-	186.004	30932474
DeepCCS	[M+Na]+	161.569	30932474
AllCCS	[M+H]+	165.5	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.7	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.1	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coformycin	OCC1OC(C(O)C1O)N1C=NC2=C1NC=NCC2O	3921.3	Standard polar	33892256
Coformycin	OCC1OC(C(O)C1O)N1C=NC2=C1NC=NCC2O	2331.5	Standard non polar	33892256
Coformycin	OCC1OC(C(O)C1O)N1C=NC2=C1NC=NCC2O	2911.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coformycin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C=NCC3O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2710.2	Semi standard non polar	33892256
Coformycin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C=NCC3O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2739.8	Standard non polar	33892256
Coformycin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C)C=NCC3O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3690.1	Standard polar	33892256
Coformycin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NCC3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3634.0	Semi standard non polar	33892256
Coformycin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NCC3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3669.4	Standard non polar	33892256
Coformycin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NCC3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3974.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l6u-9260000000-4b886fc102d2f0ef6500	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coformycin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coformycin 10V, Positive-QTOF	splash10-0udi-0900000000-a6a95d0e7273bc5aacff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coformycin 20V, Positive-QTOF	splash10-0f79-0910000000-14f85e5f00f4575fdb43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coformycin 40V, Positive-QTOF	splash10-000i-0900000000-e70c491fc3c2d7523a1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coformycin 10V, Negative-QTOF	splash10-0f89-0590000000-5c014b739468378a9125	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coformycin 20V, Negative-QTOF	splash10-0udi-0900000000-d3721f055fc994cc1d6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coformycin 40V, Negative-QTOF	splash10-001i-0900000000-cddcf26a1d82e7d32be1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

320

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Coformycin (HMDB0250398)

MOL for HMDB0250398 (Coformycin)

3D MOL for HMDB0250398 (Coformycin)

3D SDF for HMDB0250398 (Coformycin)

3D-SDF for HMDB0250398 (Coformycin)

PDB for HMDB0250398 (Coformycin)

3D PDB for HMDB0250398 (Coformycin)

SMILES for HMDB0250398 (Coformycin)

INCHI for HMDB0250398 (Coformycin)

Structure for HMDB0250398 (Coformycin)

3D Structure for HMDB0250398 (Coformycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra