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Showing metabocard for 2-Naphthol sulfate (HMDB0242152)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 14:57:13 UTC
Update Date2021-08-27 14:57:13 UTC
HMDB IDHMDB0242152
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Naphthol sulfate
Description2-Naphthol sulfate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a small amount of articles have been published on 2-Naphthol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242152 (2-Naphthol sulfate)


  Mrv1652308272106422D          

 15 16  0  0  0  0            999 V2000
   -0.7145    1.2375    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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    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
    0.7145    2.0625    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
    2.8579    4.1250    0.0000 O   0  0  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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
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3D MOL for HMDB0242152 (2-Naphthol sulfate)

HMDB0242152
     RDKit          3D
2-Naphthol sulfate
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.0301   -0.7973   -0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.6034   -0.8762 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8996   -0.9732   -2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    1.0378   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -1.5278   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.9220    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.3476    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.2521    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    0.2989    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.9073    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.9268    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.3596   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.2324   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.2770   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -0.8791   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    1.3579    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.3910    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    0.6987    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    1.3402    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    1.4001    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.3662   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.6888   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.3060   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 15 23  1  0
M  END
Download

3D SDF for HMDB0242152 (2-Naphthol sulfate)


  Mrv1652308272106422D          

 15 16  0  0  0  0            999 V2000
   -0.7145    1.2375    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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    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
    0.7145    2.0625    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
    2.8579    4.1250    0.0000 O   0  0  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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242152

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

> <INCHI_KEY>
HXEZIDSFDHEIIQ-UHFFFAOYSA-N

> <FORMULA>
C10H8O4S

> <MOLECULAR_WEIGHT>
224.23

> <EXACT_MASS>
224.014329912

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.822939220600514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(naphthalen-2-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
2.1838439046666664

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7807346904284804

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
54.480900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalen-2-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242152 (2-Naphthol sulfate)

HMDB0242152
     RDKit          3D
2-Naphthol sulfate
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.0301   -0.7973   -0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.6034   -0.8762 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8996   -0.9732   -2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    1.0378   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -1.5278   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.9220    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.3476    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.2521    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    0.2989    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.9073    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.9268    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.3596   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.2324   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.2770   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -0.8791   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    1.3579    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.3910    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    0.6987    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    1.3402    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    1.4001    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.3662   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.6888   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.3060   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0242152 (2-Naphthol 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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   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  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
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       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       5.335   6.160   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    9   10                                                       
CONECT    8    3    5    9                                                  
CONECT    9    4    7    8                                                  
CONECT   10    6    7   14                                                  
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14   10   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0242152 (2-Naphthol sulfate)

COMPND    HMDB0242152
HETATM    1  O1  UNL     1       5.030  -0.797  -0.135  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.722  -0.603  -0.876  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.900  -0.973  -2.333  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.327   1.038  -0.822  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.477  -1.528  -0.174  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.254  -0.922   0.144  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.034  -0.348   1.378  1.00  0.00           C  
HETATM    8  C3  UNL     1      -0.161   0.252   1.709  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.209   0.299   0.787  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.415   0.907   1.129  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.418   0.927   0.182  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.229   0.360  -1.066  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.024  -0.232  -1.367  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.980  -0.277  -0.442  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.225  -0.879  -0.769  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.321   1.358   0.128  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.866  -0.391   2.095  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.321   0.699   2.680  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.520   1.340   2.120  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.380   1.400   0.424  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.007   0.366  -1.822  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.830  -0.689  -2.329  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.340  -1.306  -1.735  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   16
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   14
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15
CONECT   15   23
END
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SMILES for HMDB0242152 (2-Naphthol sulfate)

OS(=O)(=O)OC1=CC2=CC=CC=C2C=C1
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INCHI for HMDB0242152 (2-Naphthol sulfate)

InChI=1S/C10H8O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Naphthalen-2-yl)oxidanesulfonic acidChEBI
2-Naphthalenol hydrogen sulfateChEBI
2-Naphthyl hydrogen sulfateChEBI
(Naphthalen-2-yl)oxidanesulfonateGenerator
(Naphthalen-2-yl)oxidanesulphonateGenerator
(Naphthalen-2-yl)oxidanesulphonic acidGenerator
2-Naphthalenol hydrogen sulfuric acidGenerator
2-Naphthalenol hydrogen sulphateGenerator
2-Naphthalenol hydrogen sulphuric acidGenerator
2-Naphthyl hydrogen sulfuric acidGenerator
2-Naphthyl hydrogen sulphateGenerator
2-Naphthyl hydrogen sulphuric acidGenerator
2-Naphthol sulfuric acidGenerator
2-Naphthol sulphateGenerator
2-Naphthol sulphuric acidGenerator
2-Naphthyl sulfate, potassium saltHMDB
2-Naphthyl sulfate, sodium saltHMDB
Chemical FormulaC10H8O4S
Average Molecular Weight224.23
Monoisotopic Molecular Weight224.014329912
IUPAC Name(naphthalen-2-yl)oxidanesulfonic acid
Traditional Namenaphthalen-2-yloxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C10H8O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
InChI KeyHXEZIDSFDHEIIQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Arylsulfate
  • Naphthalene
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP0.46ALOGPS
logP2.18ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.48 m³·mol⁻¹ChemAxon
Polarizability20.82 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]+145.28730932474
DeepCCS[M-H]-142.89230932474
DeepCCS[M-2H]-176.13830932474
DeepCCS[M+Na]+151.230932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+146.132859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.432859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-142.932859911
AllCCS[M+HCOO]-143.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.0314 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.74 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1788.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid461.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid166.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid267.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid575.3 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 Acid651.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1018.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid463.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1542.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid360.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate504.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA321.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water68.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Naphthol sulfateOS(=O)(=O)OC1=CC2=CC=CC=C2C=C13400.0Standard polar33892256
2-Naphthol sulfateOS(=O)(=O)OC1=CC2=CC=CC=C2C=C11747.8Standard non polar33892256
2-Naphthol sulfateOS(=O)(=O)OC1=CC2=CC=CC=C2C=C12048.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Naphthol sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CC=CC2=C11987.5Semi standard non polar33892256
2-Naphthol sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CC=CC2=C12000.7Standard non polar33892256
2-Naphthol sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CC=CC2=C12973.5Standard polar33892256
2-Naphthol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CC=CC2=C12266.7Semi standard non polar33892256
2-Naphthol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CC=CC2=C12236.1Standard non polar33892256
2-Naphthol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CC=CC2=C13003.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthol sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006y-2930000000-1e9ee5e4e360a38de4f82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthol 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 - 2-Naphthol sulfate 10V, Positive-QTOFsplash10-004i-0290000000-df55cd56e20eff9e6e262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthol sulfate 20V, Positive-QTOFsplash10-002b-0920000000-cc61e79785aa7dc427a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthol sulfate 40V, Positive-QTOFsplash10-004i-2910000000-822afd88388e338c895d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthol sulfate 10V, Negative-QTOFsplash10-00di-0090000000-45f237626d997c46c6b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthol sulfate 20V, Negative-QTOFsplash10-00di-0090000000-45f237626d997c46c6b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthol sulfate 40V, Negative-QTOFsplash10-0udl-0900000000-f3764a2e1062084407a52021-10-12Wishart 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 ID67020
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74428
PDB IDNot Available
ChEBI ID167215
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 ]