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Showing metabocard for 3-O-Methyl-D-fructose (HMDB0245957)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:00:03 UTC
Update Date2021-09-26 22:54:43 UTC
HMDB IDHMDB0245957
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-O-Methyl-D-fructose
Description3-O-Methyl-D-fructose belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 3-O-Methyl-D-fructose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-o-methyl-d-fructose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-O-Methyl-D-fructose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245957 (3-O-Methyl-D-fructose)


  Mrv1652309112101002D          

 13 12  0  0  0  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245957 (3-O-Methyl-D-fructose)

HMDB0245957
     RDKit          3D
3-O-Methyl-D-fructose
 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.8760    3.1136   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    2.1995    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.8646   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.1566    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.7044    1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -1.1844   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -1.8191   -0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.3268    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    0.2957    1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.9296   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.0170   -1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.0626    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.2796    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    4.1445   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    3.0384   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    2.8353   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.9751   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -1.1166   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.8415    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -2.3265   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1368    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.4838    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.8452    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.2737   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -0.2202    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -0.9213    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -2.4705    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
M  END
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3D SDF for HMDB0245957 (3-O-Methyl-D-fructose)


  Mrv1652309112101002D          

 13 12  0  0  0  0            999 V2000
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245957

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C(O)C(O)CO)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3

> <INCHI_KEY>
OFSVCCCZZQKHKQ-UHFFFAOYSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.34496986672848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.6239053883333328

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.64022041298886

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.478003357189127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745070630761212

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
42.312999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245957 (3-O-Methyl-D-fructose)

HMDB0245957
     RDKit          3D
3-O-Methyl-D-fructose
 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.8760    3.1136   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    2.1995    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.8646   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.1566    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.7044    1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -1.1844   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -1.8191   -0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.3268    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    0.2957    1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.9296   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.0170   -1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.0626    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.2796    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    4.1445   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    3.0384   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    2.8353   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.9751   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -1.1166   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.8415    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -2.3265   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1368    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.4838    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.8452    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.2737   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -0.2202    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -0.9213    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -2.4705    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
M  END
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PDB for HMDB0245957 (3-O-Methyl-D-fructose)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.621   0.357   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0245957 (3-O-Methyl-D-fructose)

COMPND    HMDB0245957
HETATM    1  C1  UNL     1      -0.876   3.114  -0.576  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.761   2.200   0.463  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.661   0.865  -0.061  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.882   0.157   0.390  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.657   0.704   1.203  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.341  -1.184  -0.011  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.645  -1.819  -0.990  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.625   0.327   0.492  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.562   0.296   1.880  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.163  -0.930  -0.031  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.270  -1.017  -1.410  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.628  -1.063   0.460  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.152  -2.280   0.053  1.00  0.00           O  
HETATM   14  H1  UNL     1      -0.956   4.145  -0.251  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.025   3.038  -1.290  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.783   2.835  -1.163  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.707   0.975  -1.146  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.421  -1.117  -0.309  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.274  -1.841   0.901  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.172  -2.326  -1.642  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.397   1.137   0.240  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.030  -0.484   2.192  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.681  -1.845   0.353  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.825  -0.274  -1.882  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.220  -0.220   0.005  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.648  -0.921   1.557  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.957  -2.471   0.570  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    8   17
CONECT    4    5    5    6
CONECT    6    7   18   19
CONECT    7   20
CONECT    8    9   10   21
CONECT    9   22
CONECT   10   11   12   23
CONECT   11   24
CONECT   12   13   25   26
CONECT   13   27
END
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SMILES for HMDB0245957 (3-O-Methyl-D-fructose)

COC(C(O)C(O)CO)C(=O)CO
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INCHI for HMDB0245957 (3-O-Methyl-D-fructose)

InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14O6
Average Molecular Weight194.183
Monoisotopic Molecular Weight194.079038171
IUPAC Name1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
Traditional Name1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
CAS Registry NumberNot Available
SMILES
COC(C(O)C(O)CO)C(=O)CO
InChI Identifier
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3
InChI KeyOFSVCCCZZQKHKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Beta-hydroxy ketone
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Dialkyl ether
  • Ether
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP-2.6ChemAxon
logS0.42ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.31 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.22730932474
DeepCCS[M-H]-131.39930932474
DeepCCS[M-2H]-169.07130932474
DeepCCS[M+Na]+144.6130932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+140.232859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-137.232859911
AllCCS[M+Na-2H]-138.532859911
AllCCS[M+HCOO]-139.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9795 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid883.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid276.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid48.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid265.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid251.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)637.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid609.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid56.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid909.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid181.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid178.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate535.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA283.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water313.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-O-Methyl-D-fructoseCOC(C(O)C(O)CO)C(=O)CO3032.2Standard polar33892256
3-O-Methyl-D-fructoseCOC(C(O)C(O)CO)C(=O)CO1571.8Standard non polar33892256
3-O-Methyl-D-fructoseCOC(C(O)C(O)CO)C(=O)CO1620.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-O-Methyl-D-fructose,2TMS,isomer #14COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)CO1908.2Semi standard non polar33892256
3-O-Methyl-D-fructose,2TMS,isomer #14COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)CO1639.6Standard non polar33892256
3-O-Methyl-D-fructose,2TMS,isomer #14COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)CO2447.7Standard polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #12COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C1892.4Semi standard non polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #12COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C1710.5Standard non polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #12COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C2189.9Standard polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #16COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C1899.8Semi standard non polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #16COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C1729.6Standard non polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #16COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C2194.0Standard polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #4COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO1901.3Semi standard non polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #4COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO1714.3Standard non polar33892256
3-O-Methyl-D-fructose,3TMS,isomer #4COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO2170.1Standard polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #3COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1889.1Semi standard non polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #3COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1785.3Standard non polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #3COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2012.5Standard polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #5COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1885.5Semi standard non polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #5COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C1799.5Standard non polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #5COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C2013.0Standard polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #9COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1877.5Semi standard non polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #9COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C1794.8Standard non polar33892256
3-O-Methyl-D-fructose,4TMS,isomer #9COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C2026.9Standard polar33892256
3-O-Methyl-D-fructose,5TMS,isomer #1COC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1885.3Semi standard non polar33892256
3-O-Methyl-D-fructose,5TMS,isomer #1COC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1881.8Standard non polar33892256
3-O-Methyl-D-fructose,5TMS,isomer #1COC(=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1862.8Standard polar33892256
3-O-Methyl-D-fructose,5TMS,isomer #2COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1891.1Semi standard non polar33892256
3-O-Methyl-D-fructose,5TMS,isomer #2COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1868.5Standard non polar33892256
3-O-Methyl-D-fructose,5TMS,isomer #2COC(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1902.2Standard polar33892256
3-O-Methyl-D-fructose,2TBDMS,isomer #14COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO2328.3Semi standard non polar33892256
3-O-Methyl-D-fructose,2TBDMS,isomer #14COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO2031.3Standard non polar33892256
3-O-Methyl-D-fructose,2TBDMS,isomer #14COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO2559.2Standard polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #12COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C2541.6Semi standard non polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #12COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C2267.3Standard non polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #12COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C2475.2Standard polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #16COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C2550.2Semi standard non polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #16COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C2286.0Standard non polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #16COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C2486.0Standard polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #4COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO2543.2Semi standard non polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #4COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO2263.9Standard non polar33892256
3-O-Methyl-D-fructose,3TBDMS,isomer #4COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO2467.0Standard polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #3COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2753.6Semi standard non polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #3COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2489.8Standard non polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #3COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2420.3Standard polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #5COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2761.7Semi standard non polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #5COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2508.9Standard non polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #5COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2428.0Standard polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #9COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2743.4Semi standard non polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #9COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2507.0Standard non polar33892256
3-O-Methyl-D-fructose,4TBDMS,isomer #9COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2436.5Standard polar33892256
3-O-Methyl-D-fructose,5TBDMS,isomer #1COC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2914.7Semi standard non polar33892256
3-O-Methyl-D-fructose,5TBDMS,isomer #1COC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2713.2Standard non polar33892256
3-O-Methyl-D-fructose,5TBDMS,isomer #1COC(=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2460.3Standard polar33892256
3-O-Methyl-D-fructose,5TBDMS,isomer #2COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2922.2Semi standard non polar33892256
3-O-Methyl-D-fructose,5TBDMS,isomer #2COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2731.9Standard non polar33892256
3-O-Methyl-D-fructose,5TBDMS,isomer #2COC(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2450.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9500000000-d17fe59ad996c1ec47122021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-O-Methyl-D-fructose GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Methyl-D-fructose 10V, Positive-QTOFsplash10-00di-9400000000-5b912dc4ffb28b530bdb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Methyl-D-fructose 20V, Positive-QTOFsplash10-022l-9100000000-60b8b752297d41db52282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Methyl-D-fructose 40V, Positive-QTOFsplash10-0007-9000000000-7a4102a996e67e9544c92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Methyl-D-fructose 10V, Negative-QTOFsplash10-0gi0-5900000000-0b2b5d497071067596302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Methyl-D-fructose 20V, Negative-QTOFsplash10-05fr-9100000000-2188aa4a7851806890c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-Methyl-D-fructose 40V, Negative-QTOFsplash10-0ab9-9000000000-3dc30d8de050fb0ba79a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID105719
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118290
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]