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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:45:00 UTC

HMDB ID

HMDB0001068

Secondary Accession Numbers

HMDB0062754
HMDB01068
HMDB62754

Metabolite Identification

Common Name

D-Sedoheptulose 7-phosphate

Description

D-Sedoheptulose 7-phosphate (CAS: 2646-35-7) is an intermediate of the pentose phosphate pathway (PPP) that has two functions: (1) the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and (2) the formation of ribose residues for nucleotide and nucleic acid biosynthesis (PMID: 16055050 ). It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency, a genetic disorder (PMID: 12881455 ). Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature (Wikipedia ).

Structure

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

HMDB0001068
     RDKit          3D
D-Sedoheptulose 7-phosphate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4148    1.0471    1.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.5219    0.3450 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5257   -0.9101    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.7095   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1860   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.9310    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.6884    0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0625    0.5666    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.9931    0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8701    1.7752    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.8946   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    2.9922   -1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.0850   -0.2990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0366   -0.5139   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.3186    0.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0462   -0.8787    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.7650    0.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252   -2.9751    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -1.1093   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    2.4754    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.1043    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.8202   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.7258    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    2.2356    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    2.2411   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.3012   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    3.6350   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.2580   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.3999   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -2.1058    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -0.2468    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -1.8878   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.3670    1.1742 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  1
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  7  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  1
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  6
 14 29  1  0
 15 30  1  1
 16 31  1  0
 17 32  1  6
 18 33  1  0
M  END


  Mrv1652309042000172D          

 18 18  0  0  0  0            999 V2000
   -1.7338    0.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7338   -0.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0192   -0.9089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3046   -0.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3047    0.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0192    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.7403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0001068

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7+/m1/s1

> <INCHI_KEY>
CBIDVWSRUUODHL-OVHBTUCOSA-N

> <FORMULA>
C7H15O10P

> <MOLECULAR_WEIGHT>
290.161

> <EXACT_MASS>
290.040283681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.215651978200697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.5119002913333333

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247741993726048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2219618298166233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4509675882027384

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
53.19619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001068
     RDKit          3D
D-Sedoheptulose 7-phosphate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4148    1.0471    1.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.5219    0.3450 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5257   -0.9101    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.7095   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1860   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.9310    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.6884    0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0625    0.5666    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.9931    0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8701    1.7752    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.8946   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    2.9922   -1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.0850   -0.2990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0366   -0.5139   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.3186    0.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0462   -0.8787    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.7650    0.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252   -2.9751    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -1.1093   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    2.4754    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.1043    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.8202   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.7258    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    2.2356    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    2.2411   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.3012   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    3.6350   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.2580   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.3999   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -2.1058    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -0.2468    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -1.8878   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.3670    1.1742 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  1
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  7  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  1
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  6
 14 29  1  0
 15 30  1  1
 16 31  1  0
 17 32  1  6
 18 33  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -3.236   0.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.236  -0.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.903  -1.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.569  -0.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.569   0.614   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.903   1.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.760   1.382   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.566  -1.694   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.903  -3.232   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.760  -1.694   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.089   0.614   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       3.419   1.382   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       2.651   2.711   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.748   2.149   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.186   0.052   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.570   1.384   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.904   0.615   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.235   2.154   0.000  0.00  0.00           O+0
CONECT    1    2    6   16   18                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5   11                                                       
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   17                                                       
CONECT   17   16                                                            
CONECT   18    1                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0001068
HETATM    1  O1  UNL     1       3.415   1.047   1.787  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.691   0.522   0.345  1.00  0.00           P  
HETATM    3  O2  UNL     1       4.526  -0.910   0.551  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.490   1.710  -0.498  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.137   0.186  -0.241  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.689  -0.931   0.537  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.189  -0.688   0.805  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.062   0.567   0.440  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.287   0.993   0.098  1.00  0.00           C  
HETATM   10  O6  UNL     1      -1.870   1.775   1.071  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.079   1.895  -1.127  1.00  0.00           C  
HETATM   12  O7  UNL     1      -1.942   2.992  -1.069  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.258  -0.085  -0.299  1.00  0.00           C  
HETATM   14  O8  UNL     1      -2.037  -0.514  -1.606  1.00  0.00           O  
HETATM   15  C6  UNL     1      -2.078  -1.319   0.575  1.00  0.00           C  
HETATM   16  O9  UNL     1      -2.046  -0.879   1.904  1.00  0.00           O  
HETATM   17  C7  UNL     1      -0.630  -1.765   0.259  1.00  0.00           C  
HETATM   18  O10 UNL     1      -0.325  -2.975   0.868  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.156  -1.109  -0.191  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.728   2.475   0.103  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.224  -1.104   1.425  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.787  -1.820  -0.147  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.062  -0.726   1.946  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.656   2.236   0.663  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.053   2.241  -1.244  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.318   1.301  -2.070  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.439   3.635  -0.448  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.297   0.258  -0.215  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.443  -1.400  -1.784  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.799  -2.106   0.393  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.779  -0.247   2.120  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.528  -1.888  -0.848  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.170  -3.367   1.174  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   19
CONECT    4   20
CONECT    5    6
CONECT    6    7   21   22
CONECT    7    8   17   23
CONECT    8    9
CONECT    9   10   11   13
CONECT   10   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   13   14   15   28
CONECT   14   29
CONECT   15   16   17   30
CONECT   16   31
CONECT   17   18   32
CONECT   18   33
END

HMDB0001068
     RDKit          3D
D-Sedoheptulose 7-phosphate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4148    1.0471    1.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    0.5219    0.3450 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5257   -0.9101    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    1.7095   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1860   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.9310    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -0.6884    0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0625    0.5666    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.9931    0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8701    1.7752    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.8946   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    2.9922   -1.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.0850   -0.2990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0366   -0.5139   -1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.3186    0.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0462   -0.8787    1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.7650    0.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3252   -2.9751    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -1.1093   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    2.4754    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.1043    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.8202   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.7258    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    2.2356    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    2.2411   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.3012   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    3.6350   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.2580   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.3999   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -2.1058    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -0.2468    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -1.8878   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.3670    1.1742 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  1
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  7  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  1
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  6
 14 29  1  0
 15 30  1  1
 16 31  1  0
 17 32  1  6
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-D-Altro-hept-2-ulopyranose 7-hydrogen phosphate	ChEBI
alpha-D-Sedoheptulose 7-phosphate	ChEBI
a-D-Altro-hept-2-ulopyranose 7-hydrogen phosphate	Generator
a-D-Altro-hept-2-ulopyranose 7-hydrogen phosphoric acid	Generator
alpha-D-Altro-hept-2-ulopyranose 7-hydrogen phosphoric acid	Generator
Α-D-altro-hept-2-ulopyranose 7-hydrogen phosphate	Generator
Α-D-altro-hept-2-ulopyranose 7-hydrogen phosphoric acid	Generator
a-D-Sedoheptulose 7-phosphate	Generator
a-D-Sedoheptulose 7-phosphoric acid	Generator
alpha-D-Sedoheptulose 7-phosphoric acid	Generator
Α-D-sedoheptulose 7-phosphate	Generator
Α-D-sedoheptulose 7-phosphoric acid	Generator
D-Sedoheptulose 7-phosphoric acid	Generator
a-D-Sedoheptulopyranose 7-phosphate	HMDB
a-D-Sedoheptulopyranose 7-phosphoric acid	HMDB
alpha-D-Sedoheptulopyranose 7-phosphoric acid	HMDB
Α-D-sedoheptulopyranose 7-phosphate	HMDB
Α-D-sedoheptulopyranose 7-phosphoric acid	HMDB
D-Altro-heptulose 7-phosphate	HMDB
Sedoheptulose 7-phosphate	HMDB
Altro-heptulose 7-phosphate	HMDB
D-Sedoheptulose 7-phosphate	HMDB

Chemical Formula

C₇H₁₅O₁₀P

Average Molecular Weight

290.161

Monoisotopic Molecular Weight

290.040283681

IUPAC Name

{[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxyphosphonic acid

CAS Registry Number

89927-08-2

SMILES

OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7+/m1/s1

InChI Key

CBIDVWSRUUODHL-OVHBTUCOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose 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

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Cell

Fibroblast

Fibroblast (HMDB: HMDB0001068)

Fibroblasts (HMDB: HMDB0001068)

Organ

Placenta (HMDB: HMDB0001068)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Cytoplasm (HMDB: HMDB0001068)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001068)

Source

Endogenous

Endogenous (HMDB: HMDB0001068)

Plant

Animal

Animal (HMDB: HMDB0001068)

Exogenous

Food

Food (HMDB: HMDB0001068)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Warburg Effect (HMDB: HMDB0001068)
Warburg Effect (PathBank: SMP0087270)
Pentose Phosphate Pathway (PathBank: SMP0087246)
ADP-L-glycero-beta-D-manno-heptose Biosynthesis (PathBank: SMP0002107)
Sedoheptulose Bisphosphate Bypass (PathBank: SMP0002110)
Xylitol Degradation (PathBank: SMP0002345)
Riboneogenesis (PathBank: SMP0002406)

Disease pathway

Transaldolase Deficiency (PathBank: SMP0120804)
Glucose-6-phosphate Dehydrogenase Deficiency (PathBank: SMP0120583)
Ribose-5-phosphate Isomerase Deficiency (PathBank: SMP0120803)

Role

Industrial application

Pharmaceutical industry

Biomarker

Lewy Body Dementia (MarkerDB: MDB00000299)

Physical Properties

State

Solid

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	30.7 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.5	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.2 m³·mol⁻¹	ChemAxon
Polarizability	23.22 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	147.935	30932474
DeepCCS	[M-H]-	145.539	30932474
DeepCCS	[M-2H]-	179.921	30932474
DeepCCS	[M+Na]+	154.863	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.3	32859911
AllCCS	[M+NH4]+	165.8	32859911
AllCCS	[M+Na]+	166.7	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.48 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8893 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	470.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	549.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	313.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	16.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	243.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	884.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	620.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	52.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	781.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	830.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	464.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	559.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Sedoheptulose 7-phosphate	OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	3481.6	Standard polar	33892256
D-Sedoheptulose 7-phosphate	OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	2336.8	Standard non polar	33892256
D-Sedoheptulose 7-phosphate	OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	2501.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Sedoheptulose 7-phosphate,1TMS,isomer #1	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O	2392.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@]1(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O	2389.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](O)(CO)O[C@@H]1COP(=O)(O)O	2340.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O)[C@H]1O	2350.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@]1(O)CO	2341.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	2508.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O	2367.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C	2289.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@](O)(CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2312.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](O)(CO)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2429.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@]1(O)CO	2316.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O	2431.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@]1(O)CO	2459.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2504.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2324.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #3	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2334.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #4	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2348.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #5	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2480.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2342.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@H]1O	2347.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@]1(CO)O[Si](C)(C)C	2344.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TMS,isomer #9	C[Si](C)(C)O[C@@]1(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2475.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2304.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #10	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2391.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #11	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2405.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C	2323.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2319.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2392.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[C@]1(CO)O[Si](C)(C)C	2339.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O	2403.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #17	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2390.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #18	C[Si](C)(C)O[C@@]1(CO)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2427.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@@]1(O)CO	2274.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #2	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2332.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2329.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #21	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@](O)(CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2373.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #22	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](O)(CO)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2372.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #23	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@]1(O)CO	2368.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #24	C[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	2379.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #25	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@]1(O)CO	2399.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2304.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #4	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2398.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2279.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #6	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2325.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #7	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2362.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #8	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2330.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TMS,isomer #9	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2368.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2339.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #10	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2397.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #11	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2360.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #12	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2401.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #13	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2385.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #14	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2391.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@]1(CO)O[Si](C)(C)C	2358.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2396.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2389.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #18	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2394.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2410.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #2	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2352.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	2415.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2376.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #22	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@]1(O)CO	2356.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #23	C[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2351.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@](O)(CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2383.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #25	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@]1(O)CO	2384.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2365.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #4	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2366.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2396.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #6	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2371.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #7	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2383.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #8	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2344.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TMS,isomer #9	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2354.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2397.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #10	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2442.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #11	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2442.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2436.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2443.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@](CO)(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2453.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2463.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@]1(O)CO	2416.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2404.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2421.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #4	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2409.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #5	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2442.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #6	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2437.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #7	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2423.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #8	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2411.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TMS,isomer #9	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2395.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2457.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2417.3	Standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2751.1	Standard polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2424.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2438.5	Standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2685.1	Standard polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2444.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2456.2	Standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2666.2	Standard polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2461.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2449.1	Standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2672.3	Standard polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2426.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2407.1	Standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2628.7	Standard polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2467.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2413.7	Standard non polar	33892256
D-Sedoheptulose 7-phosphate,6TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@]1(CO)O[Si](C)(C)C	2635.8	Standard polar	33892256
D-Sedoheptulose 7-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2493.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2482.9	Standard non polar	33892256
D-Sedoheptulose 7-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@]1(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2609.0	Standard polar	33892256
D-Sedoheptulose 7-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O	2630.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@]1(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O	2639.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](O)(CO)O[C@@H]1COP(=O)(O)O	2612.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O)[C@H]1O	2618.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@]1(O)CO	2631.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	2750.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O	2754.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	2709.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2743.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](O)(CO)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	2847.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@]1(O)CO	2742.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	2849.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)CO	2886.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	2940.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2733.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2737.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2763.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2895.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	2750.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@H]1O	2764.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	2765.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@]1(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2890.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2912.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3019.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	3046.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	2938.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2934.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	2991.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	2951.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3004.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	3003.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@]1(CO)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	3051.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@@]1(O)CO	2931.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2934.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2976.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2997.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@](O)(CO)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3020.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)CO	3000.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	3025.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)CO	3053.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2920.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	3003.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2914.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2945.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2993.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2936.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3009.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3135.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3195.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3188.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3202.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3209.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3202.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	3166.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3174.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3180.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3186.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	3199.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3138.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	3209.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	3205.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)CO	3178.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@](O)(CO)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3175.2	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@](O)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3199.4	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)CO	3212.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3156.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3154.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3183.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3172.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	3202.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3169.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3168.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3367.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3421.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3431.0	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	3403.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](CO)(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3390.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3401.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@]1(CO)O[Si](C)(C)C(C)(C)C	3415.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)CO	3413.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3377.1	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3388.8	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3385.6	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3403.3	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3410.5	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@]1(O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3398.9	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3419.7	Semi standard non polar	33892256
D-Sedoheptulose 7-phosphate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@]1(O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3400.6	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Cellular Cytoplasm
Saliva
Urine

Tissue Locations

Fibroblasts
Placenta

Pathways

Name	SMPDB/PathBank	KEGG
pentose phosphate pathway	Not Available	Not Available
Glucose-6-phosphate dehydrogenase deficiency		Not Available
Ribose-5-phosphate isomerase deficiency		Not Available
Transaldolase deficiency		Not Available
Warburg Effect		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	1.15 +/- 0.66 uM	Children (1-13 years old)	Both	Normal	12881455	details
Blood	Detected and Quantified	0.89 +/- 0.41 uM	Adult (>18 years old)	Both	Normal	12881455	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Cellular Cytoplasm	Detected and Quantified	74.9 uM	Adult (>18 years old)	Both	Normal	15882454	details
Saliva	Detected and Quantified	1.15 +/- 0.44 uM	Adult (>18 years old)	Female	Normal	23857558	details
Saliva	Detected and Quantified	0.299 +/- 0.236 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.360 +/- 1.20 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	5.19 +/- 0.84 uM	Adult (>18 years old)	Both	Transaldolase deficiency	12881455	details
Saliva	Detected and Quantified	0.91 +/- 0.26 uM	Adult (>18 years old)	Male	Alzheimer's disease	23857558	details
Saliva	Detected and Quantified	0.84 +/- 0.13 uM	Adult (>18 years old)	Male	Frontotemporal lobe dementia	23857558	details
Saliva	Detected and Quantified	1.60 +/- 1.55 uM	Adult (>18 years old)	Both	Lewy body disease	23857558	details

Associated Disorders and Diseases

Disease References

Transaldolase deficiency
Huck JH, Struys EA, Verhoeven NM, Jakobs C, van der Knaap MS: Profiling of pentose phosphate pathway intermediates in blood spots by tandem mass spectrometry: application to transaldolase deficiency. Clin Chem. 2003 Aug;49(8):1375-80. [PubMed:12881455 ]
Alzheimer's disease
Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Frontotemporal dementia
Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Lewy body disease
Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]

Associated OMIM IDs

606003 (Transaldolase deficiency)
104300 (Alzheimer's disease)
600274 (Frontotemporal dementia)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022407

KNApSAcK ID

Not Available

Chemspider ID

58827526

KEGG Compound ID

C05382

BioCyc ID

CPD-19339

BiGG ID

Not Available

Wikipedia Link

Sedoheptulose_7-phosphate

METLIN ID

Not Available

PubChem Compound

92042786

PDB ID

Not Available

ChEBI ID

133983

Food Biomarker Ontology

Not Available

VMH ID

S7P

MarkerDB ID

MDB00000299

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Nakayama Y, Kinoshita A, Tomita M: Dynamic simulation of red blood cell metabolism and its application to the analysis of a pathological condition. Theor Biol Med Model. 2005 May 9;2:18. [PubMed:15882454 ]
Wamelink MM, Struys EA, Huck JH, Roos B, van der Knaap MS, Jakobs C, Verhoeven NM: Quantification of sugar phosphate intermediates of the pentose phosphate pathway by LC-MS/MS: application to two new inherited defects of metabolism. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Aug 25;823(1):18-25. Epub 2005 Jan 23. [PubMed:16055050 ]
Huck JH, Struys EA, Verhoeven NM, Jakobs C, van der Knaap MS: Profiling of pentose phosphate pathway intermediates in blood spots by tandem mass spectrometry: application to transaldolase deficiency. Clin Chem. 2003 Aug;49(8):1375-80. [PubMed:12881455 ]
Thornalley PJ, Jahan I, Ng R: Suppression of the accumulation of triosephosphates and increased formation of methylglyoxal in human red blood cells during hyperglycaemia by thiamine in vitro. J Biochem. 2001 Apr;129(4):543-9. [PubMed:11275553 ]
Makarov SA, Kudriavtseva GV, Kolotilova AI: [Effect of prostaglandins F2 and F2 alpha on the pentosephosate pathway in human blood platelets]. Vopr Med Khim. 1983 Sep-Oct;29(5):27-32. [PubMed:6316661 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. Transketolase-like protein 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the transfer of a two-carbon ketol group from a ketose donor to an aldose acceptor, via a covalent intermediate with the cofactor thiamine pyrophosphate (By similarity).
Gene Name:: TKTL1
Uniprot ID:: P51854
Molecular weight:: 59302.195

Reactions

D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Ribose 5-phosphate + Xylulose 5-phosphate	details
D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Ribose 5-phosphate + Xylulose 5-phosphate	details
Aminofructose 6-phosphate + D-Ribose 5-phosphate → Iminoerythrose 4-phosphate + D-Sedoheptulose 7-phosphate	details

Enzyme Details

2. Transaldolase

General function:: Involved in catalytic activity
Specific function:: Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
Gene Name:: TALDO1
Uniprot ID:: P37837
Molecular weight:: 37539.74

Reactions

D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Erythrose 4-phosphate + Fructose 6-phosphate	details
D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Erythrose 4-phosphate + Beta-D-Fructose 6-phosphate	details

Enzyme Details

3. Transketolase

General function:: Involved in catalytic activity
Specific function:: Catalyzes the transfer of a two-carbon ketol group from a ketose donor to an aldose acceptor, via a covalent intermediate with the cofactor thiamine pyrophosphate.
Gene Name:: TKT
Uniprot ID:: P29401
Molecular weight:: 67876.95

Reactions

D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Ribose 5-phosphate + Xylulose 5-phosphate	details
D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Ribose 5-phosphate + Xylulose 5-phosphate	details
Aminofructose 6-phosphate + D-Ribose 5-phosphate → Iminoerythrose 4-phosphate + D-Sedoheptulose 7-phosphate	details

Enzyme Details

4. Transketolase-like protein 2

General function:: Involved in catalytic activity
Specific function:: Plays an essential role in total transketolase activity and cell proliferation in cancer cells; after transfection with anti-TKTL1 siRNA, total transketolase activity dramatically decreases and proliferation was significantly inhibited in cancer cells. Plays a pivotal role in carcinogenesis.
Gene Name:: TKTL2
Uniprot ID:: Q9H0I9
Molecular weight:: 67876.625

Reactions

D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Ribose 5-phosphate + Xylulose 5-phosphate	details
D-Sedoheptulose 7-phosphate + Glyceraldehyde 3-phosphate → D-Ribose 5-phosphate + Xylulose 5-phosphate	details
Aminofructose 6-phosphate + D-Ribose 5-phosphate → Iminoerythrose 4-phosphate + D-Sedoheptulose 7-phosphate	details

Enzyme Details

5. Sedoheptulokinase

General function:: Involved in phosphotransferase activity, alcohol group as acceptor
Specific function:: Acts as a modulator of macrophage activation through control of glucose metabolism (By similarity).
Gene Name:: SHPK
Uniprot ID:: Q9UHJ6
Molecular weight:: 51504.425

Reactions

Adenosine triphosphate + Sedoheptulose → ADP + D-Sedoheptulose 7-phosphate	details

Showing metabocard for D-Sedoheptulose 7-phosphate (HMDB0001068)

MOL for HMDB0001068 (D-Sedoheptulose 7-phosphate)

3D MOL for HMDB0001068 (D-Sedoheptulose 7-phosphate)

3D SDF for HMDB0001068 (D-Sedoheptulose 7-phosphate)

3D-SDF for HMDB0001068 (D-Sedoheptulose 7-phosphate)

PDB for HMDB0001068 (D-Sedoheptulose 7-phosphate)

3D PDB for HMDB0001068 (D-Sedoheptulose 7-phosphate)

SMILES for HMDB0001068 (D-Sedoheptulose 7-phosphate)

INCHI for HMDB0001068 (D-Sedoheptulose 7-phosphate)

Structure for HMDB0001068 (D-Sedoheptulose 7-phosphate)

3D Structure for HMDB0001068 (D-Sedoheptulose 7-phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Reactions

Reactions

Reactions

Reactions

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