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Showing metabocard for Umbelliferone sulfate (HMDB0240565)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-11 17:05:18 UTC
Update Date2022-03-07 03:18:19 UTC
HMDB IDHMDB0240565
Secondary Accession NumbersNone
Metabolite Identification
Common NameUmbelliferone sulfate
DescriptionUmbelliferone sulfate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Umbelliferone sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Umbelliferone sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240565 (Umbelliferone sulfate)


  Mrv1652310111919052D          

 16 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  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
M  CHG  1  11  -1
M  END
Download

3D MOL for HMDB0240565 (Umbelliferone sulfate)

HMDB0240565
     RDKit          3D
Umbelliferone sulfate
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.8603   -2.2218    0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.3192    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.0293    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.9887   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.6080   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    1.5806   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.2214   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.1095   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.3789   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -0.3872    0.8478 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8218    0.9343    1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -1.4453    1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.7593    0.3833 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5117   -1.0594   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -0.7105   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.6284    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.1760    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    2.0054   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    2.6235   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    2.0104   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.0997   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16  2  1  0
 15  5  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 14 21  1  0
M  CHG  1  13  -1
M  END
Download

3D SDF for HMDB0240565 (Umbelliferone sulfate)


  Mrv1652310111919052D          

 16 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  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
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
HMDB0240565

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1

> <INCHI_KEY>
LJOOSFYJELZGMR-UHFFFAOYSA-M

> <FORMULA>
C9H5O6S

> <MOLECULAR_WEIGHT>
241.19

> <EXACT_MASS>
240.981232635

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.362491099418982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-2H-chromen-7-yl sulfate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.0044809473333332

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.431618378518867

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940682496148102

> <JCHEM_POLAR_SURFACE_AREA>
92.73

> <JCHEM_REFRACTIVITY>
52.399600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxochromen-7-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240565 (Umbelliferone sulfate)

HMDB0240565
     RDKit          3D
Umbelliferone sulfate
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.8603   -2.2218    0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.3192    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.0293    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.9887   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.6080   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    1.5806   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.2214   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.1095   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.3789   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -0.3872    0.8478 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8218    0.9343    1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -1.4453    1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.7593    0.3833 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5117   -1.0594   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -0.7105   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.6284    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.1760    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    2.0054   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    2.6235   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    2.0104   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.0997   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16  2  1  0
 15  5  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 14 21  1  0
M  CHG  1  13  -1
M  END
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PDB for HMDB0240565 (Umbelliferone sulfate)

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       6.875   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.795   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       5.335   6.160   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    8                                                  
CONECT    7    3    5   15                                                  
CONECT    8    5    6   14                                                  
CONECT    9    4   10   14                                                  
CONECT   10    9                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    8    9                                                       
CONECT   15    7   16                                                       
CONECT   16   11   12   13   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0240565 (Umbelliferone sulfate)

COMPND    HMDB0240565
HETATM    1  O1  UNL     1      -3.860  -2.222   0.449  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.978  -1.319   0.247  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.458  -0.029   0.159  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.552   0.989  -0.058  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.217   0.608  -0.169  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.264   1.581  -0.386  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.063   1.221  -0.499  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.478  -0.110  -0.399  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.816  -0.379  -0.523  1.00  0.00           O  
HETATM   10  S1  UNL     1       3.822  -0.387   0.848  1.00  0.00           S  
HETATM   11  O3  UNL     1       3.822   0.934   1.557  1.00  0.00           O  
HETATM   12  O4  UNL     1       3.283  -1.445   1.788  1.00  0.00           O  
HETATM   13  O5  UNL     1       5.409  -0.759   0.383  1.00  0.00           O1-
HETATM   14  C8  UNL     1       0.512  -1.059  -0.183  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.824  -0.710  -0.068  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.707  -1.628   0.135  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.529   0.176   0.260  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.867   2.005  -0.134  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.590   2.623  -0.464  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.795   2.010  -0.671  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.846  -2.100  -0.106  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6    6   15
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   14   15   15   21
CONECT   15   16
END
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SMILES for HMDB0240565 (Umbelliferone sulfate)

[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C1
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INCHI for HMDB0240565 (Umbelliferone sulfate)

InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Hydroxycoumarin sulfate(1-)ChEBI
7-Hydroxycoumarin sulfuric acid(1-)Generator
7-Hydroxycoumarin sulphate(1-)Generator
7-Hydroxycoumarin sulphuric acid(1-)Generator
Umbelliferone sulfuric acidGenerator
Umbelliferone sulphateGenerator
Umbelliferone sulphuric acidGenerator
Umbelliferone sulfuric acid(1-)HMDB
Umbelliferone sulphate(1-)HMDB
Umbelliferone sulphuric acid(1-)HMDB
Chemical FormulaC9H5O6S
Average Molecular Weight241.19
Monoisotopic Molecular Weight240.981232635
IUPAC Name2-oxo-2H-chromen-7-yl sulfate
Traditional Name2-oxochromen-7-yl sulfate
CAS Registry NumberNot Available
SMILES
[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C1
InChI Identifier
InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1
InChI KeyLJOOSFYJELZGMR-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • Arylsulfate
  • 1-benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.56ALOGPS
logP1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.73 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.4 m³·mol⁻¹ChemAxon
Polarizability20.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+150.73130932474
DeepCCS[M-H]-148.33630932474
DeepCCS[M-2H]-181.50330932474
DeepCCS[M+Na]+156.64430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.49 minutes32390414
Predicted by Siyang on May 30, 202212.7046 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1616.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid442.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid149.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid266.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid101.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid440.9 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 Acid507.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)153.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid977.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid362.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1326.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid295.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid320.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate454.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA312.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water124.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Umbelliferone sulfate[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C13456.9Standard polar33892256
Umbelliferone sulfate[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C12071.5Standard non polar33892256
Umbelliferone sulfate[O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C12092.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone sulfate 10V, Negative-QTOFsplash10-0006-0090000000-b39ad6b695f686a207bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone sulfate 20V, Negative-QTOFsplash10-0006-0090000000-b39ad6b695f686a207bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone sulfate 40V, Negative-QTOFsplash10-0159-0900000000-2b606f7532d78ff576e92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093764
KNApSAcK IDNot Available
Chemspider ID24774754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17757236
PDB IDNot Available
ChEBI ID133567
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 ReferencesNot Available