Showing metabocard for Ribose-1-arsenate (MMDBc0032065)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:00:44 UTC
Update Date2022-08-31 18:29:40 UTC
Metabolite IDMMDBc0032065
Metabolite Identification
Common NameRibose-1-arsenate
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46e01bcf78>


  Mrv0541 02241203542D          

 14 14  0  0  0  0            999 V2000
   11.7223  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -8.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674   -8.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -8.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -8.2803    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   11.1702  -10.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7767   -8.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223   -7.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -7.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972   -9.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079   -8.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -9.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -7.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46e01bcf78>

HMDB0012285
     RDKit          3D
Ribose-1-arsenate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.3127   -1.3266   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -0.2561   -0.2170 As  0  0  0  0  0  5  0  0  0  0  0  0
    4.0666    1.4214   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.6867    1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.1393   -1.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.0717   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.1009   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.8924    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.6706    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    1.2781   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.5833    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.8674    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.1153   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.3907   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    1.7657   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.5433    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.0993    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.2334    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    1.4387    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    2.7607    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    1.8010   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.9862    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.1915    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.0674   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -3.0382   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  6  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46e01bcf78>


  Mrv0541 02241203542D          

 14 14  0  0  0  0            999 V2000
   11.7223  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -8.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674   -8.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -8.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -8.2803    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   11.1702  -10.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7767   -8.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223   -7.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -7.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972   -9.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079   -8.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -9.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -7.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032065

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1OC(O[As](O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)

> <INCHI_KEY>
RYJJOMQPAAUFBF-UHFFFAOYSA-N

> <FORMULA>
C5H11AsO8

> <MOLECULAR_WEIGHT>
274.0576

> <EXACT_MASS>
273.966988745

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.49923026237424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}arsonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.5046

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.93490792265432

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8394227440880986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981146014940057

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
35.318599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyarsonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46e01bcf78>

HMDB0012285
     RDKit          3D
Ribose-1-arsenate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.3127   -1.3266   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -0.2561   -0.2170 As  0  0  0  0  0  5  0  0  0  0  0  0
    4.0666    1.4214   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.6867    1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.1393   -1.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.0717   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.1009   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.8924    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.6706    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    1.2781   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.5833    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.8674    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.1153   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.3907   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    1.7657   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.5433    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.0993    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.2334    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    1.4387    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    2.7607    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    1.8010   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.9862    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.1915    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.0674   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -3.0382   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  6  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for #<Metabolite:0x00007f46e01bcf78>

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      21.882 -19.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.406 -17.752   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.310 -16.506   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.406 -15.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.941 -15.736   0.000  0.00  0.00           C+0
HETATM    6 As   UNK     0      17.288 -15.457   0.000  0.00  0.00          As+0
HETATM    7  O   UNK     0      20.851 -20.360   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.850 -16.506   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.882 -13.795   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.662 -14.050   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.915 -16.863   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.881 -16.083   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.941 -17.276   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.695 -14.830   0.000  0.00  0.00           O+0
CONECT    1    7    2                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    8    4                                                  
CONECT    4    3    9    5                                                  
CONECT    5    4   13   14                                                  
CONECT    6   14   10   11   12                                             
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    2    5                                                       
CONECT   14    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for #<Metabolite:0x00007f46e01bcf78>

COMPND    HMDB0012285
HETATM    1  O1  UNL     1       4.313  -1.327  -0.918  1.00  0.00           O  
HETATM    2 AS1  UNL     1       3.299  -0.256  -0.217  1.00  0.00          AS  
HETATM    3  O2  UNL     1       4.067   1.421  -0.270  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.972  -0.687   1.528  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.716  -0.139  -1.181  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.703  -0.072  -0.269  1.00  0.00           C  
HETATM    7  O5  UNL     1      -0.074   1.101  -0.404  1.00  0.00           O  
HETATM    8  C2  UNL     1      -1.097   0.892   0.508  1.00  0.00           C  
HETATM    9  C3  UNL     1      -2.329   1.671   0.152  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.782   1.278  -1.111  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.402  -0.583   0.506  1.00  0.00           C  
HETATM   12  O7  UNL     1      -2.698  -0.867   0.108  1.00  0.00           O  
HETATM   13  C5  UNL     1      -0.373  -1.115  -0.469  1.00  0.00           C  
HETATM   14  O8  UNL     1       0.054  -2.391  -0.135  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.983   1.766  -1.201  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.528  -1.543   1.650  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.021  -0.099   0.785  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.717   1.233   1.501  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.133   1.439   0.865  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.065   2.761   0.156  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.326   1.801  -1.813  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.162  -0.986   1.512  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.217  -1.191   0.882  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.799  -1.067  -1.480  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.482  -3.038  -0.685  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   15
CONECT    4   16
CONECT    5    6
CONECT    6    7   13   17
CONECT    7    8
CONECT    8    9   11   18
CONECT    9   10   19   20
CONECT   10   21
CONECT   11   12   13   22
CONECT   12   23
CONECT   13   14   24
CONECT   14   25
END
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SMILES for #<Metabolite:0x00007f46e01bcf78>

OCC1OC(O[As](O)(O)=O)C(O)C1O
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INCHI for #<Metabolite:0x00007f46e01bcf78>

InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)
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Synonyms
ValueSource
Ribose-1-arsenic acidGenerator
Molecular FormulaC5H11AsO8
Average Mass274.0576
Monoisotopic Mass273.966988745
IUPAC Name{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}arsonic acid
Traditional Name[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyarsonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(O[As](O)(O)=O)C(O)C1O
InChI Identifier
InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)
InChI KeyRYJJOMQPAAUFBF-UHFFFAOYSA-N