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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:32:17 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040924

Secondary Accession Numbers

HMDB40924

Metabolite Identification

Common Name

2-Carboxyarabinitol 5-phosphate

Description

2-Carboxyarabinitol 5-phosphate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. 2-Carboxyarabinitol 5-phosphate has been detected, but not quantified in, a few different foods, such as green beans (Phaseolus vulgaris), pulses, and yellow wax beans (Phaseolus vulgaris). This could make 2-carboxyarabinitol 5-phosphate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Carboxyarabinitol 5-phosphate.

Structure

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

HMDB0040924
     RDKit          3D
2-Carboxyarabinitol 5-phosphate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.1221    2.4431   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.9236   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    2.6019    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.5543   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.2017    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -0.3351   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.0942   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.4872   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.4124    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.8365    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -1.8894   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.7345    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.5078   -0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.3671   -1.0027 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0234    1.0737   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -0.8407    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -1.3957   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    2.2152    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.8410    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.3962   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -0.0126   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.3609   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.8639   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.9416    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.0096    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -2.6012   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.6937    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.0414    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -0.2426    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.2834   -2.3661 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

  Mrv0541 05061312152D          

 17 16  0  0  0  0            999 V2000
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040924

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-2-6(12,5(10)11)4(9)3(8)1-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)

> <INCHI_KEY>
FCQQRWFREZXSMK-UHFFFAOYSA-N

> <FORMULA>
C6H13O10P

> <MOLECULAR_WEIGHT>
276.1352

> <EXACT_MASS>
276.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.629016179237162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-3.5171194806666666

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.361273002391426

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4824819867313392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.215048817980829

> <JCHEM_POLAR_SURFACE_AREA>
184.97999999999996

> <JCHEM_REFRACTIVITY>
49.438399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040924
     RDKit          3D
2-Carboxyarabinitol 5-phosphate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.1221    2.4431   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.9236   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    2.6019    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.5543   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.2017    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -0.3351   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.0942   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.4872   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.4124    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.8365    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -1.8894   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.7345    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.5078   -0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.3671   -1.0027 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0234    1.0737   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -0.8407    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -1.3957   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    2.2152    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.8410    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.3962   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -0.0126   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.3609   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.8639   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.9416    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.0096    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -2.6012   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.6937    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.0414    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -0.2426    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.2834   -2.3661 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.207   3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.597   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.930   2.874   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.494   0.770   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       8.264   2.104   0.000  0.00  0.00           P+0
CONECT    1    3   16                                                       
CONECT    2    6    7                                                       
CONECT    3    1    4    8                                                  
CONECT    4    3    6    9                                                  
CONECT    5    6   10   11                                                  
CONECT    6    2    4    5   12                                             
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    1   17                                                       
CONECT   17   13   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0040924
HETATM    1  O1  UNL     1      -2.122   2.443  -1.444  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.450   1.924  -0.357  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.229   2.602   0.548  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.988   0.554  -0.051  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.480   0.202   1.204  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.624  -0.335  -1.111  1.00  0.00           C  
HETATM    7  O4  UNL     1      -4.002  -0.094  -1.020  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.476   0.487  -0.066  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.052   1.412   0.921  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.075  -0.836   0.354  1.00  0.00           C  
HETATM   11  O6  UNL     1      -0.216  -1.889  -0.482  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.596  -0.734   0.426  1.00  0.00           C  
HETATM   13  O7  UNL     1       2.026  -0.508  -0.887  1.00  0.00           O  
HETATM   14  P1  UNL     1       3.695  -0.367  -1.003  1.00  0.00           P  
HETATM   15  O8  UNL     1       4.023   1.074  -1.307  1.00  0.00           O  
HETATM   16  O9  UNL     1       4.470  -0.841   0.421  1.00  0.00           O  
HETATM   17  O10 UNL     1       4.220  -1.396  -2.239  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.567   2.215   1.401  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.129   0.841   1.874  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.443  -1.396  -0.878  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.289  -0.013  -2.103  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.471  -0.361  -1.869  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.089   0.864  -1.032  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.094   0.942   1.778  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.254  -1.010   1.403  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.453  -2.601  -0.332  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.044  -1.694   0.774  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.937   0.041   1.118  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.256  -0.243   0.529  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.178  -1.283  -2.366  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    6    8
CONECT    5   19
CONECT    6    7   20   21
CONECT    7   22
CONECT    8    9   10   23
CONECT    9   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   27   28
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   29
CONECT   17   30
END

HMDB0040924
     RDKit          3D
2-Carboxyarabinitol 5-phosphate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.1221    2.4431   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.9236   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    2.6019    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.5543   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.2017    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -0.3351   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -0.0942   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.4872   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.4124    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.8365    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -1.8894   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.7345    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.5078   -0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.3671   -1.0027 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0234    1.0737   -1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -0.8407    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -1.3957   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    2.2152    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.8410    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.3962   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -0.0126   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.3609   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.8639   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.9416    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.0096    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -2.6012   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.6937    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.0414    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -0.2426    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.2834   -2.3661 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Carboxyarabinitol 5-phosphoric acid	Generator
2,3,4-Trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoate	Generator

Chemical Formula

C₆H₁₃O₁₀P

Average Molecular Weight

276.1352

Monoisotopic Molecular Weight

276.024633148

IUPAC Name

2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

Traditional Name

2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid

CAS Registry Number

112160-91-5

SMILES

OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H13O10P/c7-2-6(12,5(10)11)4(9)3(8)1-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)

InChI Key

FCQQRWFREZXSMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Monosaccharide phosphate
Beta-hydroxy acid
Short-chain hydroxy acid
Monoalkyl phosphate
Fatty acid
Alpha-hydroxy acid
Phosphoric acid ester
Alkyl phosphate
Organic phosphoric acid derivative
Hydroxy acid
Tertiary alcohol
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Primary alcohol
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040924)
Cytoplasm (HMDB: HMDB0040924)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040924)

Source

Exogenous

Exogenous (HMDB: HMDB0040924)

Food

Food (HMDB: HMDB0040924)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0040924)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040924)

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
Water Solubility	22.4 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.44 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	161.725	31661259
DarkChem	[M-H]-	153.967	31661259
DeepCCS	[M+H]+	144.205	30932474
DeepCCS	[M-H]-	141.847	30932474
DeepCCS	[M-2H]-	175.449	30932474
DeepCCS	[M+Na]+	150.406	30932474
AllCCS	[M+H]+	156.6	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Carboxyarabinitol 5-phosphate	OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O	3394.6	Standard polar	33892256
2-Carboxyarabinitol 5-phosphate	OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O	1996.5	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate	OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O	2402.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Carboxyarabinitol 5-phosphate,1TMS,isomer #1	C[Si](C)(C)OCC(O)(C(=O)O)C(O)C(O)COP(=O)(O)O	2409.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TMS,isomer #2	C[Si](C)(C)OC(CO)(C(=O)O)C(O)C(O)COP(=O)(O)O	2441.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TMS,isomer #3	C[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O)(CO)C(=O)O	2410.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TMS,isomer #4	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)(CO)C(=O)O	2417.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)(CO)C(O)C(O)COP(=O)(O)O	2344.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OCC(O)C(O)C(O)(CO)C(=O)O	2424.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O)C(O)COP(=O)(O)O	2421.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #10	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(O)(CO)C(=O)O	2396.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2318.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #12	C[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C)C(O)(CO)C(=O)O	2407.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(O)(CO)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2334.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #14	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O)(CO)C(=O)O	2428.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(O)(CO)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2346.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC(O)C(O)C(O)(CO)C(=O)O)O[Si](C)(C)C	2421.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #2	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2317.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #3	C[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2386.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #4	C[Si](C)(C)OCC(O)(C(=O)O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2388.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #5	C[Si](C)(C)OCC(O)(C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2416.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2350.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #7	C[Si](C)(C)OC(C(O)COP(=O)(O)O)C(CO)(O[Si](C)(C)C)C(=O)O	2419.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #8	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(CO)(O[Si](C)(C)C)C(=O)O	2425.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TMS,isomer #9	C[Si](C)(C)OC(CO)(C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2446.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2303.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #10	C[Si](C)(C)OCC(O)(C(=O)O)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2364.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #11	C[Si](C)(C)OCC(O)(C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2333.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2315.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2329.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2307.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #15	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)O	2408.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #16	C[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)O	2391.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #17	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(CO)(O[Si](C)(C)C)C(=O)O	2407.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #18	C[Si](C)(C)OC(CO)(C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2359.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2302.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2383.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #20	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)(CO)C(=O)O	2369.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2299.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #22	C[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)(CO)C(=O)O	2330.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(O)(CO)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2308.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #24	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)(CO)C(=O)O	2357.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #25	C[Si](C)(C)OC(=O)C(O)(CO)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2289.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2395.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2387.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #5	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2304.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #6	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2306.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #7	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2293.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #8	C[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2352.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TMS,isomer #9	C[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2364.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2294.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #10	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2301.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #11	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2309.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #12	C[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2334.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #13	C[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2341.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #14	C[Si](C)(C)OCC(O)(C(=O)O)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2329.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2298.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2296.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2301.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #18	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2311.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #19	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)O	2350.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2284.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #20	C[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)O	2336.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #21	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO)(O[Si](C)(C)C)C(=O)O	2338.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2286.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #23	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)(CO)C(=O)O	2320.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2305.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(O)(CO)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2310.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2291.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2338.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2340.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2334.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2336.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #8	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2289.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TMS,isomer #9	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2308.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2291.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #10	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2321.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #11	C[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2350.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2291.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2308.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2310.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #15	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)O	2358.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2309.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2301.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2289.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2298.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2343.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2350.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2344.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #8	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2300.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TMS,isomer #9	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2324.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2296.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2336.6	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2309.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2340.5	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2310.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2354.3	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2351.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2323.8	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #5	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2304.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #5	C[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2315.1	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2314.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2347.7	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2363.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2397.5	Standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O)C(O)COP(=O)(O)O	2645.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)(C(=O)O)C(O)C(O)COP(=O)(O)O	2664.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O)(CO)C(=O)O	2645.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)(CO)C(=O)O	2656.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O)C(O)COP(=O)(O)O	2620.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(O)C(O)C(O)(CO)C(=O)O	2657.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(O)COP(=O)(O)O	2789.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)(CO)C(=O)O	2800.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2744.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)(CO)C(=O)O	2815.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2787.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)(CO)C(=O)O	2848.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2801.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OCC(O)C(O)C(O)(CO)C(=O)O)O[Si](C)(C)C(C)(C)C	2841.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2739.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2794.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2792.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2814.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2790.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	2806.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	2828.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)(C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2841.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2890.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2973.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2965.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2917.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2953.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2981.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	2969.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	2993.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	3025.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)(C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3019.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2900.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2943.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)(CO)C(=O)O	2962.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2943.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)(CO)C(=O)O	2973.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2972.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)(CO)C(=O)O	3007.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2960.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2942.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2971.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2896.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2900.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2926.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2951.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2977.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	3090.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3130.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3111.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3153.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3153.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3152.0	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3124.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3133.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3167.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3155.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	3177.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3099.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	3165.1	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	3209.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3107.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)(CO)C(=O)O	3142.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3107.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3145.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3120.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3129.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3147.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3158.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3158.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3093.9	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3125.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3296.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3328.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3346.6	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3315.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3346.7	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	3350.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3312.2	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3326.5	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3330.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3312.3	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3351.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3335.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3346.8	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3326.4	Semi standard non polar	33892256
2-Carboxyarabinitol 5-phosphate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3325.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Carboxyarabinitol 5-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052n-6910000000-7bc42b08edfbd648efc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Carboxyarabinitol 5-phosphate GC-MS (5 TMS) - 70eV, Positive	splash10-02os-9215054000-f91037eb3377e37c4def	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Carboxyarabinitol 5-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Carboxyarabinitol 5-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-Carboxyarabinitol 5-phosphate 10V, Positive-QTOF	splash10-0a6r-2890000000-762c673c33daba119115	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 20V, Positive-QTOF	splash10-059e-7920000000-97cace6ac188f95cd0a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 40V, Positive-QTOF	splash10-0a4s-9600000000-10e2b218ef434485ece3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 10V, Negative-QTOF	splash10-0bwi-9760000000-9d964d510ec373a8bdbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 20V, Negative-QTOF	splash10-004j-9210000000-8df2a83ca08d36c86cb9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-f81ef16096146fc47a6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 10V, Positive-QTOF	splash10-004i-1390000000-08d5ff0cf7269f701776	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 20V, Positive-QTOF	splash10-000b-9100000000-e8dccece2fc59baabba1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 40V, Positive-QTOF	splash10-000e-9000000000-6702231c6844b2ef5a68	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 10V, Negative-QTOF	splash10-004i-3190000000-523c773f304f2785e15a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 20V, Negative-QTOF	splash10-002b-9100000000-4ec2727122e7a962e632	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 5-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-b158e4648ba6e16da788	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020765

KNApSAcK ID

Not Available

Chemspider ID

35015053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752985

PDB ID

Not Available

ChEBI ID

174633

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Carboxyarabinitol 5-phosphate (HMDB0040924)

MOL for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

3D MOL for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

3D SDF for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

3D-SDF for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

PDB for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

3D PDB for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

SMILES for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

INCHI for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

Structure for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

3D Structure for HMDB0040924 (2-Carboxyarabinitol 5-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra