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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:23:49 UTC

Update Date

2021-09-24 07:23:49 UTC

HMDB ID

HMDB0304126

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-deoxy-D-manno-octulosonate 8-phosphate

Description

3-deoxy-d-manno-octulosonate 8-phosphate 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. 3-deoxy-d-manno-octulosonate 8-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 3-deoxy-d-manno-octulosonate 8-phosphate can be found in a number of food items such as green zucchini, okra, nopal, and grape, which makes 3-deoxy-d-manno-octulosonate 8-phosphate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304126
     RDKit          3D
3-deoxy-D-manno-octulosonate 8-phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.3816    0.3727    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.7454    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    0.5566    2.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    1.3575    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    1.7220    1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    1.5427   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.2905   -1.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7523   -0.6892   -1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.1623   -1.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3564   -0.8023   -2.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.3120   -0.6677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3561   -1.7369   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.0410    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7172   -2.2756    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -0.0313    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3915    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.6758    0.8291 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2036    0.5929    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    2.2736    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.1859   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -0.2707    2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.0411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.3324   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.6771   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.5617   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.6800   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.6287   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -2.2120   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.7579   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8178    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -2.2330    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    0.0185    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    0.9686    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.6757   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.7851   -0.3012 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  9 26  1  6
 10 27  1  0
 11 28  1  1
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
M  END

 
  Mrv0541 07191208262D          
 
 20 19  0  0  1  0            999 V2000
   16.4840  -12.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7680  -11.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0557  -12.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680  -10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397  -11.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5173  -11.8174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913  -11.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -12.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4966  -10.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -11.7975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9290  -12.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6434  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7868  -12.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840  -13.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144  -10.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9290  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579  -13.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0724  -10.9725    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
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  6  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304126

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

> <INCHI_KEY>
RTNBXJBOAIDPME-SHUUEZRQSA-N

> <FORMULA>
C8H15O11P

> <MOLECULAR_WEIGHT>
318.1719

> <EXACT_MASS>
318.035197834

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.4638158476357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-3.159267155666666

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0617402924129666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4800967045224782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2720378133123393

> <JCHEM_POLAR_SURFACE_AREA>
202.04999999999998

> <JCHEM_REFRACTIVITY>
59.1142

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304126
     RDKit          3D
3-deoxy-D-manno-octulosonate 8-phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.3816    0.3727    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.7454    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    0.5566    2.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    1.3575    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    1.7220    1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    1.5427   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.2905   -1.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7523   -0.6892   -1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.1623   -1.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3564   -0.8023   -2.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.3120   -0.6677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3561   -1.7369   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.0410    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7172   -2.2756    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -0.0313    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3915    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.6758    0.8291 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2036    0.5929    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    2.2736    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.1859   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -0.2707    2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.0411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.3324   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.6771   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.5617   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.6800   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.6287   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -2.2120   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.7579   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8178    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -2.2330    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    0.0185    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    0.9686    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.6757   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.7851   -0.3012 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  9 26  1  6
 10 27  1  0
 11 28  1  1
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  C   UNK     0      30.770 -22.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.434 -22.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.104 -22.824   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      29.434 -20.523   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.768 -22.059   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      25.232 -22.059   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      23.690 -22.046   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.194 -23.594   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      25.194 -20.517   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.134 -22.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.467 -22.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.801 -22.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.135 -22.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.468 -22.022   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      38.802 -22.792   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      30.770 -24.370   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      32.134 -20.482   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.467 -24.332   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      36.135 -24.332   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.468 -20.482   0.000  0.00  0.00           O+0
CONECT    1    2   10   16                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    1   11   17                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14                                                            
CONECT   16    1                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0304126
HETATM    1  O1  UNL     1       4.382   0.373   0.477  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.503   0.745   1.306  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.734   0.557   2.645  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.289   1.358   0.780  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.428   1.722   1.618  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.074   1.543  -0.658  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.781   0.291  -1.399  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.752  -0.689  -1.330  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.383  -0.162  -1.540  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.356  -0.802  -2.851  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.062  -1.312  -0.668  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.356  -1.737  -1.133  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.254  -1.041   0.774  1.00  0.00           C  
HETATM   14  O7  UNL     1      -0.717  -2.276   1.341  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.330  -0.031   1.082  1.00  0.00           C  
HETATM   16  O8  UNL     1      -2.549  -0.391   0.530  1.00  0.00           O  
HETATM   17  P1  UNL     1      -3.792   0.676   0.829  1.00  0.00           P  
HETATM   18  O9  UNL     1      -4.204   0.593   2.284  1.00  0.00           O  
HETATM   19  O10 UNL     1      -3.450   2.274   0.462  1.00  0.00           O  
HETATM   20  O11 UNL     1      -5.131   0.186  -0.113  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.211  -0.271   2.969  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.025   2.041  -1.036  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.304   2.332  -0.855  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.004   0.677  -2.527  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.467  -1.562  -1.018  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.301   0.680  -1.572  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.910  -1.629  -2.706  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.565  -2.212  -0.797  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.376  -1.758  -2.118  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.629  -0.818   1.372  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.693  -2.233   1.412  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.401   0.018   2.190  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.031   0.969   0.716  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.102   2.676  -0.166  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.049  -0.785  -0.301  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5    5    6
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   15   30
CONECT   14   31
CONECT   15   16   32   33
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   34
CONECT   20   35
END

HMDB0304126
     RDKit          3D
3-deoxy-D-manno-octulosonate 8-phosphate
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.3816    0.3727    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.7454    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    0.5566    2.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    1.3575    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    1.7220    1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    1.5427   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.2905   -1.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7523   -0.6892   -1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.1623   -1.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3564   -0.8023   -2.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.3120   -0.6677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3561   -1.7369   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.0410    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7172   -2.2756    1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -0.0313    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.3915    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.6758    0.8291 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2036    0.5929    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    2.2736    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.1859   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -0.2707    2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.0411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.3324   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.6771   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.5617   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.6800   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.6287   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -2.2120   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.7579   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.8178    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -2.2330    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    0.0185    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    0.9686    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.6757   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.7851   -0.3012 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  9 26  1  6
 10 27  1  0
 11 28  1  1
 12 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Dehydro-3-deoxy-D-octonate 8-phosphate	ChEBI
3-Deoxy-D-manno-octulosonate 8-phosphate	ChEBI
2-Dehydro-3-deoxy-D-octonic acid 8-phosphoric acid	Generator
3-Deoxy-D-manno-octulosonic acid 8-phosphoric acid	Generator
8-Phospho-3-deoxy-D-manno-oct-2-ulosonate	Generator

Chemical Formula

C₈H₁₅O₁₁P

Average Molecular Weight

318.1719

Monoisotopic Molecular Weight

318.035197834

IUPAC Name

(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

Traditional Name

(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

InChI Key

RTNBXJBOAIDPME-SHUUEZRQSA-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

Octose monosaccharide
Monosaccharide phosphate
Medium-chain keto acid
Monoalkyl phosphate
Sugar acid
Alpha-keto acid
Alkyl phosphate
Beta-hydroxy ketone
Phosphoric acid ester
Organic phosphoric acid derivative
Keto acid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ketoaldonic acid phosphate (CHEBI:18069 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304126)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
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)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	-2.6	ALOGPS
logP	-3.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	59.11 m³·mol⁻¹	ChemAxon
Polarizability	25.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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]+	167.205	32859911
AllCCS	[M+H-H2O]+	164.27	32859911
AllCCS	[M+Na]+	170.696	32859911
AllCCS	[M+NH4]+	169.918	32859911
AllCCS	[M-H]-	160.387	32859911
AllCCS	[M+Na-2H]-	160.63	32859911
AllCCS	[M+HCOO]-	161.016	32859911
DeepCCS	[M+H]+	166.698	30932474
DeepCCS	[M-H]-	164.303	30932474
DeepCCS	[M-2H]-	198.089	30932474
DeepCCS	[M+Na]+	173.169	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.585 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	446.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	294.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	17.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	314.8 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	245.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	916.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	592.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	49.8 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	719.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	867.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	476.1 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	570.5 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2615.9	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2595.2	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	3085.5	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #10	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2759.3	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #10	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2628.0	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #10	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3154.2	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #11	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2667.5	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #11	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2618.4	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #11	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3125.1	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #12	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2626.4	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #12	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2611.9	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #12	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2955.2	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2659.9	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2605.7	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #13	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3190.7	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #14	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	2758.4	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #14	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	2629.8	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #14	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	3125.4	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #15	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	2665.2	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #15	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	2621.6	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #15	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	3080.7	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #16	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2672.9	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #16	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2613.7	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #16	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3132.5	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #17	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2630.4	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #17	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2596.4	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #17	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2938.9	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #18	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2664.2	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #18	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2589.8	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #18	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3169.2	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #19	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2761.6	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #19	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2614.3	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #19	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3104.3	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)O[Si](C)(C)C	2633.6	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)O[Si](C)(C)C	2606.2	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)O[Si](C)(C)C	3330.3	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #20	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2667.6	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #20	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2605.9	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #20	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3068.4	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #21	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2675.6	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #21	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2604.3	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #21	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3098.4	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #22	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2653.4	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #22	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2595.9	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #22	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3077.8	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #3	C[Si](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](CC(=O)C(=O)O)O[Si](C)(C)C	2687.2	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #3	C[Si](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](CC(=O)C(=O)O)O[Si](C)(C)C	2560.0	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #3	C[Si](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](CC(=O)C(=O)O)O[Si](C)(C)C	2985.9	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #4	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	2739.1	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #4	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	2615.7	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #4	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	3260.0	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O)[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[Si](C)(C)C	2636.2	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O)[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[Si](C)(C)C	2599.2	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O)[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[Si](C)(C)C	2939.3	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	2659.1	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	2610.7	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	3217.2	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #7	C[Si](C)(C)OC(=C[C@@H](O)[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[Si](C)(C)C)C(=O)O	2748.9	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #7	C[Si](C)(C)OC(=C[C@@H](O)[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[Si](C)(C)C)C(=O)O	2638.5	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #7	C[Si](C)(C)OC(=C[C@@H](O)[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[Si](C)(C)C)C(=O)O	3130.3	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2629.9	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2608.2	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2957.8	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #9	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2662.4	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #9	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2603.8	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,6TMS,isomer #9	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3250.6	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2671.3	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2642.9	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2882.6	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2694.7	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2645.0	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	3066.1	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #3	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	2784.5	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #3	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	2657.9	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #3	C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)C(=O)O	2994.3	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #4	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	2692.3	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #4	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	2653.9	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #4	C[Si](C)(C)OC(=O)C(=C[C@@H](O)[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[Si](C)(C)C)O[Si](C)(C)C	2968.0	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #5	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2702.8	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #5	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2654.5	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #5	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2998.8	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #6	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2677.6	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #6	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2652.3	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #6	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2954.1	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2683.7	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2639.3	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2937.8	Standard polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,8TMS,isomer #1	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2754.7	Semi standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,8TMS,isomer #1	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2700.1	Standard non polar	33892256
3-deoxy-D-manno-octulosonate 8-phosphate,8TMS,isomer #1	C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C)O[Si](C)(C)C	2902.8	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 - 3-deoxy-D-manno-octulosonate 8-phosphate 10V, Positive-QTOF	splash10-0v4i-4589000000-a0dbdc38e7189054c043	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 20V, Positive-QTOF	splash10-00dm-9520000000-f4aa6d55907b36b55149	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 40V, Positive-QTOF	splash10-00dm-9400000000-53b3540010db720e7b3b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 10V, Negative-QTOF	splash10-00os-4901000000-a0d90f1eeb6901c73e62	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 20V, Negative-QTOF	splash10-004i-9300000000-cba540efff9aece0cff8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-3686de00134eedb01c8f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 10V, Positive-QTOF	splash10-0gba-1649000000-301fcfea8fe82ef52971	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 20V, Positive-QTOF	splash10-0002-9600000000-7b163bc18fc31548da2f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 40V, Positive-QTOF	splash10-0002-9100000000-f92c01da457c5dc15e28	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 10V, Negative-QTOF	splash10-014j-3069000000-1bf921f2359673cb8175	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 20V, Negative-QTOF	splash10-004j-9110000000-025343be14f1a004cfca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-deoxy-D-manno-octulosonate 8-phosphate 40V, Negative-QTOF	splash10-004j-9000000000-6c57b702ebcbe8046cd5	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

FDB030421

KNApSAcK ID

Not Available

Chemspider ID

13085535

KEGG Compound ID

C04478

BioCyc ID

KDO-8P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15942880

PDB ID

Not Available

ChEBI ID

18069

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 3-deoxy-D-manno-octulosonate 8-phosphate (HMDB0304126)

MOL for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

3D MOL for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

3D SDF for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

3D-SDF for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

PDB for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

3D PDB for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

SMILES for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

INCHI for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

Structure for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

3D Structure for HMDB0304126 (3-deoxy-D-manno-octulosonate 8-phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra