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Showing metabocard for [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate (HMDB0242154)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 16:46:38 UTC
Update Date2021-09-14 15:40:56 UTC
HMDB IDHMDB0242154
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate
Description[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review very few articles have been published on [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)


  Mrv1652308272106292D          

 18 18  0  0  1  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
M  END
Download

3D MOL for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)

HMDB0242154
     RDKit          3D
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.5832    1.8131    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.5808    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -0.4127   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.2570   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.0830    0.6249 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7970   -1.2776    0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -0.0268    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.2960    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.5301   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -2.7034   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.3820   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -0.1829    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0259    0.6342    0.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9502    0.9814   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -0.0559    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    0.7869    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.8830   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -3.6228   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.3907    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.5787    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.8952   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -0.3061    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -0.9575   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    1.7392    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 12  2  1  0
  8 17  1  0
 10 18  1  0
 12 19  1  1
 13 20  1  1
 14 21  1  0
 15 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)


  Mrv1652308272106292D          

 18 18  0  0  1  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0242154

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)[C@@]1([H])OC(O)=C(OS(O)(=O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-8,10H,1H2,(H,11,12,13)/t2-,4+/m0/s1

> <INCHI_KEY>
SKKZOYBAANIUOV-ZAFYKAAXSA-N

> <FORMULA>
C6H8O9S

> <MOLECULAR_WEIGHT>
256.18

> <EXACT_MASS>
255.988903012

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.247631989854185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-4,5-dihydrofuran-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-3.7161460735410365

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.724728102497647

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.192994608545537

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9807457496379577

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
56.2501

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-5H-furan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)

HMDB0242154
     RDKit          3D
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.5832    1.8131    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.5808    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -0.4127   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.2570   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.0830    0.6249 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7970   -1.2776    0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -0.0268    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.2960    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.5301   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -2.7034   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.3820   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -0.1829    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0259    0.6342    0.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9502    0.9814   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -0.0559    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    0.7869    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.8830   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -3.6228   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.3907    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.5787    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.8952   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -0.3061    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -0.9575   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    1.7392    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 12  2  1  0
  8 17  1  0
 10 18  1  0
 12 19  1  1
 13 20  1  1
 14 21  1  0
 15 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

PDB for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.274   5.930   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.798  -1.214   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.428  -2.906   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.106   0.157   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       4.267  -1.375   0.000  0.00  0.00           S+0
HETATM   17  H   UNK     0      -0.274   2.850   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.432   2.779   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    4    8   17                                             
CONECT    3    4    5    9                                                  
CONECT    4    2    3   14   18                                             
CONECT    5    3    6   15                                                  
CONECT    6    5   10   14                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    6                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    4    6                                                       
CONECT   15    5   16                                                       
CONECT   16   11   12   13   15                                             
CONECT   17    2                                                            
CONECT   18    4                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
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3D PDB for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)

COMPND    HMDB0242154
HETATM    1  O1  UNL     1       0.583   1.813   0.361  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.381   0.581   0.243  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.313  -0.413  -0.273  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.665  -0.257  -0.537  1.00  0.00           O  
HETATM    5  S1  UNL     1       3.859  -0.083   0.625  1.00  0.00           S  
HETATM    6  O3  UNL     1       4.797  -1.278   0.519  1.00  0.00           O  
HETATM    7  O4  UNL     1       3.325  -0.027   2.028  1.00  0.00           O  
HETATM    8  O5  UNL     1       4.760   1.296   0.260  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.639  -1.530  -0.458  1.00  0.00           C  
HETATM   10  O6  UNL     1       1.226  -2.703  -0.949  1.00  0.00           O  
HETATM   11  O7  UNL     1      -0.708  -1.382  -0.103  1.00  0.00           O  
HETATM   12  C4  UNL     1      -0.851  -0.183   0.596  1.00  0.00           C  
HETATM   13  C5  UNL     1      -2.026   0.634   0.170  1.00  0.00           C  
HETATM   14  O8  UNL     1      -1.950   0.981  -1.159  1.00  0.00           O  
HETATM   15  C6  UNL     1      -3.345  -0.056   0.486  1.00  0.00           C  
HETATM   16  O9  UNL     1      -4.414   0.787   0.198  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.248   1.883  -0.374  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.915  -3.623  -0.709  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.893  -0.391   1.683  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.010   1.579   0.767  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.561   1.895  -1.309  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.402  -0.306   1.552  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.429  -0.958  -0.154  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.121   1.739   0.349  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    9    9
CONECT    4    5
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   17
CONECT    9   10   11
CONECT   10   18
CONECT   11   12
CONECT   12   13   19
CONECT   13   14   15   20
CONECT   14   21
CONECT   15   16   22   23
CONECT   16   24
END
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SMILES for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)

[H][C@](O)(CO)[C@@]1([H])OC(O)=C(OS(O)(=O)=O)C1=O
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INCHI for HMDB0242154 ([(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate)

InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-8,10H,1H2,(H,11,12,13)/t2-,4+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfuric acidGenerator
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulphateGenerator
[(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulphuric acidGenerator
Chemical FormulaC6H8O9S
Average Molecular Weight256.18
Monoisotopic Molecular Weight255.988903012
IUPAC Name[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-4,5-dihydrofuran-3-yl]oxidanesulfonic acid
Traditional Name[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-5H-furan-3-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)[C@@]1([H])OC(O)=C(OS(O)(=O)=O)C1=O
InChI Identifier
InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-8,10H,1H2,(H,11,12,13)/t2-,4+/m0/s1
InChI KeySKKZOYBAANIUOV-ZAFYKAAXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Vinylogous ester
  • Secondary alcohol
  • 1,2-diol
  • Ketone
  • Cyclic ketone
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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-1.8ALOGPS
logP-3.7ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.25 m³·mol⁻¹ChemAxon
Polarizability20.25 ųChemAxon
Number of Rings1ChemAxon
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]+148.91430932474
DeepCCS[M-H]-146.55530932474
DeepCCS[M-2H]-180.18830932474
DeepCCS[M+Na]+155.35530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate[H][C@](O)(CO)[C@@]1([H])OC(O)=C(OS(O)(=O)=O)C1=O3575.6Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate[H][C@](O)(CO)[C@@]1([H])OC(O)=C(OS(O)(=O)=O)C1=O1940.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate[H][C@](O)(CO)[C@@]1([H])OC(O)=C(OS(O)(=O)=O)C1=O2069.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C1=O2240.8Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C1=O2562.0Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@H]1OC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C1=O2742.5Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C(O[Si](C)(C)C)O12251.4Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C(O[Si](C)(C)C)O12538.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C(O[Si](C)(C)C)O12834.7Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O)O12270.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O)O12669.6Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O)O12838.1Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #4C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C([C@H](CO)O[Si](C)(C)C)O12277.5Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #4C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C([C@H](CO)O[Si](C)(C)C)O12636.6Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #4C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C([C@H](CO)O[Si](C)(C)C)O12805.2Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #5C[Si](C)(C)OC[C@H](O)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)O12235.3Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #5C[Si](C)(C)OC[C@H](O)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)O12655.1Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TMS,isomer #5C[Si](C)(C)OC[C@H](O)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)O12811.7Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,5TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)O12286.2Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,5TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)O12773.0Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,5TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)O12685.6Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=O3103.7Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=O3513.5Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=O3033.6Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C(O[Si](C)(C)C(C)(C)C)O13121.3Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C(O[Si](C)(C)C(C)(C)C)O13386.1Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C(O[Si](C)(C)C(C)(C)C)O13145.2Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O)O13156.5Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O)O13755.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O)O13130.6Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([C@H](CO)O[Si](C)(C)C(C)(C)C)O13130.2Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([C@H](CO)O[Si](C)(C)C(C)(C)C)O13700.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C([C@H](CO)O[Si](C)(C)C(C)(C)C)O13101.3Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)O13121.9Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)O13716.2Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)O13118.3Standard polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)O13336.1Semi standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)O14026.8Standard non polar33892256
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)O13109.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-029l-9730000000-8f13f294588476f2dcd72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate 10V, Positive-QTOFsplash10-0a4i-0090000000-5b04abaf746126a87d572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate 20V, Positive-QTOFsplash10-066r-4950000000-0a3954827e223c6ca9eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate 40V, Positive-QTOFsplash10-03g3-9100000000-fda4d66fd5daf6df504c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate 10V, Negative-QTOFsplash10-0f6x-0960000000-31984892cd46b1567af02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate 20V, Negative-QTOFsplash10-0006-0910000000-4c29d3471d0e567860e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] hydrogen sulfate 40V, Negative-QTOFsplash10-000t-9100000000-645c4b2d0968bb3a2e372021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ID77998
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86484
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]