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Showing metabocard for Ribose-1-arsenate (HMDB0012285)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:22:20 UTC
Update Date2021-09-14 15:44:20 UTC
HMDB IDHMDB0012285
Secondary Accession Numbers
  • HMDB12285
Metabolite Identification
Common NameRibose-1-arsenate
DescriptionRibose-1-arsenate is an intermediate in arsenate detoxification I pathway. Arsenic detoxification in most mammals involves alternative steps of reduction and oxidative methylation. The end metabolites are methylarsonate,cacodylate, and dimethylarsinous acid,which are less reactive than arsenate and arsenite, and are excreted in the urine.The pathway starts with the reduction of arsenate to arsenite. In this process,arsenate can be conjugate to ribose by the enzyme purine nucleoside phosphorylase (PNP), which accepts arsenate as an alternative substrate to its normal substrate, phosphate. The ribose-1-arsenate thus formed is converted to arsenite in the presence of dihydrolipoate, in a process that has not been fully characterized yet.
Structure
Data?1582753037
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012285 (Ribose-1-arsenate)


  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 HMDB0012285 (Ribose-1-arsenate)

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 HMDB0012285 (Ribose-1-arsenate)


  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>
HMDB0012285

> <DATABASE_NAME>
hmdb

> <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 HMDB0012285 (Ribose-1-arsenate)

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 HMDB0012285 (Ribose-1-arsenate)

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 HMDB0012285 (Ribose-1-arsenate)

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 HMDB0012285 (Ribose-1-arsenate)

OCC1OC(O[As](O)(O)=O)C(O)C1O
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INCHI for HMDB0012285 (Ribose-1-arsenate)

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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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ribose-1-arsenic acidGenerator
Chemical FormulaC5H11AsO8
Average Molecular Weight274.0576
Monoisotopic Molecular Weight273.966988745
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Organic arsenate
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organic metalloid salt
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility128 g/LALOGPS
logP-1.9ALOGPS
logP-2.5ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.32 m³·mol⁻¹ChemAxon
Polarizability19.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+153.632859911
AllCCS[M+H-H2O]+150.132859911
AllCCS[M+NH4]+156.732859911
AllCCS[M+Na]+157.732859911
AllCCS[M-H]-148.132859911
AllCCS[M+Na-2H]-148.932859911
AllCCS[M+HCOO]-149.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid335.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid584.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid79.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid234.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)764.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid577.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid759.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate694.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA462.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water362.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ribose-1-arsenateOCC1OC(O[As](O)(O)=O)C(O)C1O3412.7Standard polar33892256
Ribose-1-arsenateOCC1OC(O[As](O)(O)=O)C(O)C1O2324.3Standard non polar33892256
Ribose-1-arsenateOCC1OC(O[As](O)(O)=O)C(O)C1O2090.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ribose-1-arsenate,1TMS,isomer #1C[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O)C1O1976.3Semi standard non polar33892256
Ribose-1-arsenate,1TMS,isomer #2C[Si](C)(C)OC1C(O[As](=O)(O)O)OC(CO)C1O1979.9Semi standard non polar33892256
Ribose-1-arsenate,1TMS,isomer #3C[Si](C)(C)OC1C(CO)OC(O[As](=O)(O)O)C1O1962.6Semi standard non polar33892256
Ribose-1-arsenate,2TMS,isomer #1C[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O[Si](C)(C)C)C1O1971.6Semi standard non polar33892256
Ribose-1-arsenate,2TMS,isomer #2C[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O)C1O[Si](C)(C)C1960.2Semi standard non polar33892256
Ribose-1-arsenate,2TMS,isomer #3C[Si](C)(C)OC1C(CO)OC(O[As](=O)(O)O)C1O[Si](C)(C)C1949.7Semi standard non polar33892256
Ribose-1-arsenate,3TMS,isomer #1C[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1953.5Semi standard non polar33892256
Ribose-1-arsenate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O)C1O2238.2Semi standard non polar33892256
Ribose-1-arsenate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O[As](=O)(O)O)OC(CO)C1O2255.8Semi standard non polar33892256
Ribose-1-arsenate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(CO)OC(O[As](=O)(O)O)C1O2249.6Semi standard non polar33892256
Ribose-1-arsenate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O2415.4Semi standard non polar33892256
Ribose-1-arsenate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C2412.2Semi standard non polar33892256
Ribose-1-arsenate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(CO)OC(O[As](=O)(O)O)C1O[Si](C)(C)C(C)(C)C2429.6Semi standard non polar33892256
Ribose-1-arsenate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(O[As](=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2607.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ribose-1-arsenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abc-9520000000-a0c65c4bcea599ae5ea92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ribose-1-arsenate GC-MS (3 TMS) - 70eV, Positivesplash10-0fmi-5943500000-caf6aec749d30685eb6f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ribose-1-arsenate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ribose-1-arsenate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 10V, Positive-QTOFsplash10-00di-1490000000-9d293addb7286ab37fcc2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 20V, Positive-QTOFsplash10-006x-2960000000-c78724961bd6dbd7e4c72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 40V, Positive-QTOFsplash10-0007-9500000000-cbdffb5ae5beabebf7c02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 10V, Negative-QTOFsplash10-00di-0590000000-cdd92ccad8b8d1e28ba72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 20V, Negative-QTOFsplash10-0005-9630000000-c5a127a86ee73b559ec52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 40V, Negative-QTOFsplash10-00dl-5900000000-219bdb7e0df5599a53502015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 10V, Positive-QTOFsplash10-01c0-0940000000-b7e4f6d8c0280bd3a0ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 20V, Positive-QTOFsplash10-0n93-9700000000-0e1fa8b64423c277fb012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 40V, Positive-QTOFsplash10-0a4m-9100000000-e109937fdcb8178907072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 10V, Negative-QTOFsplash10-00di-0490000000-250adfd2ba1261afeb8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 20V, Negative-QTOFsplash10-00di-1900000000-d27a5fa919b88db004d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribose-1-arsenate 40V, Negative-QTOFsplash10-00dl-4900000000-03a5f40c19a1b8064de52021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028915
KNApSAcK IDNot Available
Chemspider ID35032430
KEGG Compound IDNot Available
BioCyc IDRIBOSE-1-ARSENATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25201247
PDB IDNot Available
ChEBI ID169630
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available