Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:52:17 UTC

Update Date

2021-09-23 02:52:17 UTC

HMDB ID

HMDB0301830

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Carboxyarabinitol 1-phosphate

Description

2-carboxyarabinitol 1-phosphate, also known as 1-pac, is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 2-carboxyarabinitol 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-carboxyarabinitol 1-phosphate can be found in a number of food items such as soy bean, potato, yellow wax bean, and common bean, which makes 2-carboxyarabinitol 1-phosphate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0301830
     RDKit          3D
2-Carboxyarabinitol 1-phosphate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.3619    1.6874    1.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    1.7364    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.8829   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    0.6442   -0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465    0.9287   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.5392   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.2511    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    0.0925    1.4139 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6562    1.1794    2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    0.1017    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -1.3876    2.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7103   -0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0176   -1.6956   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -0.8473   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3811   -0.6216   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.0668    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -0.2964    1.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    3.3971    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    0.4725   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    1.5357   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.2454   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.5762   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -2.0398    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.9448    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.1164   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.9347   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.3564   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.4327    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.0114    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1882    2.2035 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  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  1
 13 25  1  0
 14 26  1  1
 15 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

  Mrv0541 02241220502D          

 17 16  0  0  1  0            999 V2000
    3.3454   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2432   -0.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5550   -2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301830

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1

> <INCHI_KEY>
UJTMIRNFEXKGMS-ZMIZWQJLSA-N

> <FORMULA>
C6H13O10P

> <MOLECULAR_WEIGHT>
276.1352

> <EXACT_MASS>
276.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.42000536473201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-[(phosphonooxy)methyl]pentanoic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.5171194806666666

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3593385743564115

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3661351212488428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9748653489503587

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.4384

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pac

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301830
     RDKit          3D
2-Carboxyarabinitol 1-phosphate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.3619    1.6874    1.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    1.7364    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.8829   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    0.6442   -0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465    0.9287   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.5392   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.2511    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    0.0925    1.4139 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6562    1.1794    2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    0.1017    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -1.3876    2.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7103   -0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0176   -1.6956   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -0.8473   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3811   -0.6216   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.0668    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -0.2964    1.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    3.3971    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    0.4725   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    1.5357   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.2454   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.5762   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -2.0398    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.9448    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.1164   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.9347   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.3564   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.4327    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.0114    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1882    2.2035 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  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  1
 13 25  1  0
 14 26  1  1
 15 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

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  O   UNK     0       6.245  -3.171   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       7.700  -2.667   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       8.204  -4.123   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.196  -1.212   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.155  -2.163   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.319  -3.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.774  -2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.279  -4.123   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.270  -1.212   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.279  -0.048   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.758  -0.921   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.230  -2.163   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.521  -0.651   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.394  -3.171   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.103  -4.684   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.849  -2.667   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.013  -3.675   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0301830
HETATM    1  O1  UNL     1      -0.362   1.687   1.680  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.502   1.736   0.433  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.078   2.883  -0.100  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.088   0.644  -0.477  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.347   0.929  -1.795  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.440   0.539  -0.325  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.640   0.251   1.024  1.00  0.00           O  
HETATM    8  P1  UNL     1       3.266   0.092   1.414  1.00  0.00           P  
HETATM    9  O5  UNL     1       3.656   1.179   2.366  1.00  0.00           O  
HETATM   10  O6  UNL     1       4.215   0.102   0.021  1.00  0.00           O  
HETATM   11  O7  UNL     1       3.442  -1.388   2.245  1.00  0.00           O  
HETATM   12  C4  UNL     1      -0.639  -0.710  -0.062  1.00  0.00           C  
HETATM   13  O8  UNL     1      -0.018  -1.696  -0.871  1.00  0.00           O  
HETATM   14  C5  UNL     1      -2.109  -0.847  -0.329  1.00  0.00           C  
HETATM   15  O9  UNL     1      -2.381  -0.622  -1.663  1.00  0.00           O  
HETATM   16  C6  UNL     1      -2.992  -0.067   0.587  1.00  0.00           C  
HETATM   17  O10 UNL     1      -2.719  -0.296   1.931  1.00  0.00           O  
HETATM   18  H1  UNL     1      -1.783   3.397   0.439  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.270   0.473  -2.412  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.869   1.536  -0.585  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.820  -0.245  -0.995  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.818  -0.576  -0.593  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.816  -2.040   1.605  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.372  -0.945   0.974  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.713  -2.116  -0.387  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.372  -1.935  -0.155  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.036  -1.356  -2.233  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.052  -0.433   0.441  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.009   1.011   0.426  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.106  -1.188   2.204  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    6   12
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   22
CONECT   11   23
CONECT   12   13   14   24
CONECT   13   25
CONECT   14   15   16   26
CONECT   15   27
CONECT   16   17   28   29
CONECT   17   30
END

HMDB0301830
     RDKit          3D
2-Carboxyarabinitol 1-phosphate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.3619    1.6874    1.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    1.7364    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.8829   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    0.6442   -0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465    0.9287   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    0.5392   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.2511    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    0.0925    1.4139 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6562    1.1794    2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    0.1017    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -1.3876    2.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7103   -0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0176   -1.6956   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -0.8473   -0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3811   -0.6216   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.0668    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -0.2964    1.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    3.3971    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    0.4725   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    1.5357   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.2454   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.5762   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -2.0398    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.9448    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.1164   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -1.9347   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.3564   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.4327    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.0114    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1882    2.2035 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  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  1
 13 25  1  0
 14 26  1  1
 15 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Carboxyarabinitol 1-phosphate	Kegg
2-Carboxyarabinitol 1-phosphoric acid	Generator
2-Carboxy-D-arabinitol 1-phosphoric acid	Generator

Chemical Formula

C₆H₁₃O₁₀P

Average Molecular Weight

276.1352

Monoisotopic Molecular Weight

276.024633148

IUPAC Name

(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-[(phosphonooxy)methyl]pentanoic acid

Traditional Name

1-pac

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1

InChI Key

UJTMIRNFEXKGMS-ZMIZWQJLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ribonic acid phosphate (CHEBI:17541 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301830)

Soy bean (FooDB: FOOD00085)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-3.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.37	ChemAxon
pKa (Strongest Basic)	-3	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	21.42 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
AllCCS	[M+H]+	156.547	32859911
AllCCS	[M+H-H2O]+	153.362	32859911
AllCCS	[M+Na]+	160.346	32859911
AllCCS	[M+NH4]+	159.498	32859911
AllCCS	[M-H]-	148.795	32859911
AllCCS	[M+Na-2H]-	149.233	32859911
AllCCS	[M+HCOO]-	149.809	32859911
DeepCCS	[M+H]+	149.553	30932474
DeepCCS	[M-H]-	147.157	30932474
DeepCCS	[M-2H]-	180.307	30932474
DeepCCS	[M+Na]+	155.59	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2327.7	Semi standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2317.8	Standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2677.7	Standard polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	2364.2	Semi standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	2292.9	Standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	2597.6	Standard polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2331.1	Semi standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2285.2	Standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2544.2	Standard polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2329.0	Semi standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2328.5	Standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2599.2	Standard polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2329.7	Semi standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2325.2	Standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2575.7	Standard polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)[C@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2353.3	Semi standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)[C@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2322.7	Standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)[C@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2553.3	Standard polar	33892256
2-Carboxyarabinitol 1-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2392.5	Semi standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2373.6	Standard non polar	33892256
2-Carboxyarabinitol 1-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2540.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 10V, Positive-QTOF	splash10-06wa-3490000000-fd09888b3f1161fd08d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 20V, Positive-QTOF	splash10-01vo-9430000000-9086deffb86c9ed6b99d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 40V, Positive-QTOF	splash10-01q1-9400000000-5bb97b0bfa69313a9297	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 10V, Negative-QTOF	splash10-001i-6970000000-89627973e79573158a7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 20V, Negative-QTOF	splash10-004i-9320000000-6f75280919626f50489c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-ba4f4dbeb243ecc549ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 10V, Negative-QTOF	splash10-004i-2190000000-4efd91f4b994850d55dd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 20V, Negative-QTOF	splash10-004j-9440000000-e9837f781d0d4c6af5ae	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 40V, Negative-QTOF	splash10-0002-9000000000-2bb3b9ac50506456f19e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 10V, Positive-QTOF	splash10-004i-0090000000-69bdf2219f8423440762	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 20V, Positive-QTOF	splash10-004i-9240000000-8ae457b791d75148a4f9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxyarabinitol 1-phosphate 40V, Positive-QTOF	splash10-004j-9000000000-21cc5a8c5e9a797d9ebf	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17541

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

Not Available

Showing metabocard for 2-Carboxyarabinitol 1-phosphate (HMDB0301830)

MOL for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

3D MOL for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

3D SDF for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

3D-SDF for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

PDB for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

3D PDB for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

SMILES for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

INCHI for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

Structure for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

3D Structure for HMDB0301830 (2-Carboxyarabinitol 1-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra