Hmdb loader

Showing metabocard for 1-Naphthyl sulfate (HMDB0243963)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:10:17 UTC
Update Date2021-09-26 22:51:22 UTC
HMDB IDHMDB0243963
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Naphthyl sulfate
Description1-Naphthyl 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 1-Naphthyl sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthyl sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthyl sulfate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243963 (1-Naphthyl sulfate)

  Mrv1652309102123102D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -1.6500    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
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243963 (1-Naphthyl sulfate)

HMDB0243963
     RDKit          3D
1-Naphthyl sulfate
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3118    0.4208    1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    0.5285    0.4305 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8287   -0.6848    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.9041    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.6242   -0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.2291   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.4694   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -2.2844   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -1.8948   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.6658   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.2427    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.9810    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.7883    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    1.3797    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.1321   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.0890   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.7935   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -3.2637   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.5270   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.9157    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    1.3413    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    2.7557    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    2.0262    0.4190 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
 15 10  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0243963 (1-Naphthyl sulfate)

  Mrv1652309102123102D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -1.6500    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
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243963

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CC=CC2=CC=CC=C12

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

> <INCHI_KEY>
FVMQKVNBLZGWAH-UHFFFAOYSA-N

> <FORMULA>
C10H8O4S

> <MOLECULAR_WEIGHT>
224.23

> <EXACT_MASS>
224.014329912

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.677495127825626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(naphthalen-1-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
2.1838439046666664

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7379176236248073

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
54.480900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalen-1-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243963 (1-Naphthyl sulfate)

HMDB0243963
     RDKit          3D
1-Naphthyl sulfate
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3118    0.4208    1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    0.5285    0.4305 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8287   -0.6848    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.9041    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.6242   -0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.2291   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.4694   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -2.2844   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -1.8948   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.6658   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.2427    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.9810    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.7883    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    1.3797    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.1321   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.0890   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.7935   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -3.2637   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.5270   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.9157    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    1.3413    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    2.7557    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    2.0262    0.4190 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
 15 10  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0243963 (1-Naphthyl sulfate)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.231  -6.724   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.771  -4.056   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0243963 (1-Naphthyl sulfate)

COMPND    HMDB0243963
HETATM    1  O1  UNL     1       2.312   0.421   1.769  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.991   0.529   0.431  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.829  -0.685   0.142  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.939   1.904   0.459  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.815   0.624  -0.821  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.722  -0.229  -0.804  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.740  -1.469  -1.421  1.00  0.00           C  
HETATM    8  C3  UNL     1      -0.373  -2.284  -1.377  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.524  -1.895  -0.726  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.565  -0.666  -0.106  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.720  -0.243   0.563  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.698   0.981   1.155  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.581   1.788   1.106  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.441   1.380   0.451  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.443   0.132  -0.162  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.375   2.089  -0.409  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.643  -1.794  -1.941  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.336  -3.264  -1.873  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.402  -2.527  -0.687  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.552  -0.916   0.564  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.574   1.341   1.682  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.592   2.756   1.586  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.434   2.026   0.419  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   19
CONECT   10   11   11   15
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15   23
END
Download

SMILES for HMDB0243963 (1-Naphthyl sulfate)

OS(=O)(=O)OC1=CC=CC2=CC=CC=C12
Download

INCHI for HMDB0243963 (1-Naphthyl sulfate)

InChI=1S/C10H8O4S/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Naphthyl sulfuric acidGenerator
1-Naphthyl sulphateGenerator
1-Naphthyl sulphuric acidGenerator
1-Naphthol sulfate esterHMDB
Naphthyl sulfateHMDB
Naphthyl sulfate, barium saltHMDB
Naphthyl sulfate, potassium saltHMDB
Naphthyl sulphateHMDB
Chemical FormulaC10H8O4S
Average Molecular Weight224.23
Monoisotopic Molecular Weight224.014329912
IUPAC Name(naphthalen-1-yl)oxidanesulfonic acid
Traditional Namenaphthalen-1-yloxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H8O4S/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)
InChI KeyFVMQKVNBLZGWAH-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
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
Predicted Chromatographic Properties
Spectra
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 ID102752
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound114775
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 ]