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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-03-02 16:23:51 UTC

Update Date

2022-09-22 18:35:07 UTC

HMDB ID

HMDB0011725

Secondary Accession Numbers

HMDB11725

Metabolite Identification

Common Name

5-Sulfosalicylic acid

Description

5-Sulfosalicylic acid, also known as sulfosalicylate, belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group. 5-Sulfosalicylic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5-sulfosalicylic acid a potential biomarker for the consumption of these foods. 5-Sulfosalicylic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 5-Sulfosalicylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241201522D          

 14 14  0  0  0  0            999 V2000
   13.3910   -3.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -2.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -6.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2160   -3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660   -3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -5.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621   -6.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1055   -4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3910   -5.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1055   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621   -5.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  3 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011725

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
YCPXWRQRBFJBPZ-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.184

> <EXACT_MASS>
217.988508614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.41316552475454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-sulfobenzoic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
1.158170119

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.618552171062958

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8072508635054465

> <JCHEM_PKA_STRONGEST_BASIC>
-6.436506391897336

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
45.9176

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfosalicylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      24.997  -5.984   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      24.997  -4.444   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.997 -12.144   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.537  -5.984   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.457  -5.984   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      20.996  -9.834   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.329 -12.144   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      24.997  -7.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.663  -8.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.663  -9.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.330  -8.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.997 -10.604   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.330  -9.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.329 -10.604   0.000  0.00  0.00           C+0
CONECT    1    2    4    5    8                                             
CONECT    2    1                                                            
CONECT    3   12                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6   14                                                            
CONECT    7   14                                                            
CONECT    8    1    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   12   14                                                  
CONECT   11    8   13                                                       
CONECT   12    3   10   13                                                  
CONECT   13   11   12                                                       
CONECT   14    6    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulfosalicylic acid	ChEBI
Sulfosalicylate	Generator
Sulphosalicylate	Generator
Sulphosalicylic acid	Generator
5-Sulfosalicylate	Generator
5-Sulphosalicylate	Generator
5-Sulphosalicylic acid	Generator
2-HydroxysulfO-benzoate	HMDB
2-HydroxysulfO-benzoic acid	HMDB
5-SulfO-salicylic acid	HMDB
Salicylsulfonic acid	HMDB
3-Carboxy-4-hydroxybenzenesulfonate	MeSH, HMDB
Sulfosalicylic acid, beryllium salt (1:1)	MeSH, HMDB
Sulfosalicylic acid, beryllium salt (2:1)	MeSH, HMDB
Cesium 5-sulfosalicylate	MeSH, HMDB
Phlogosam	MeSH, HMDB
Phlogosol	MeSH, HMDB
2-Hydroxy-5-sulfobenzoic acid	MeSH, HMDB
3-Carboxy-4-hydroxybenzenesulfonic acid	MeSH, HMDB
2-Hydroxybenzoic-5-sulfonic acid	MeSH, HMDB

Chemical Formula

C₇H₆O₆S

Average Molecular Weight

218.184

Monoisotopic Molecular Weight

217.988508614

IUPAC Name

2-hydroxy-5-sulfobenzoic acid

Traditional Name

sulfosalicylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)

InChI Key

YCPXWRQRBFJBPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

3-sulfobenzoic acids

Alternative Parents

Substituents

3-sulfobenzoic acid
Sulfosalicylic acid or derivatives
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzoic acid or derivatives
Benzoic acid
Arylsulfonic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:68555 )
arenesulfonic acid (CHEBI:68555 )
benzoic acids (CHEBI:68555 )

Ontology

Not Available

Prostate (HMDB: HMDB0011725)

Source

Endogenous

Endogenous (HMDB: HMDB0011725)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	806100 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.5 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	1.16	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.92 m³·mol⁻¹	ChemAxon
Polarizability	18.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.486	31661259
DarkChem	[M-H]-	141.34	31661259
DeepCCS	[M+H]+	140.236	30932474
DeepCCS	[M-H]-	137.853	30932474
DeepCCS	[M-2H]-	172.192	30932474
DeepCCS	[M+Na]+	146.819	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	136.4	32859911
AllCCS	[M+Na-2H]-	136.9	32859911
AllCCS	[M+HCOO]-	137.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Sulfosalicylic acid	OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O	3669.1	Standard polar	33892256
5-Sulfosalicylic acid	OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O	1218.9	Standard non polar	33892256
5-Sulfosalicylic acid	OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O	1950.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Sulfosalicylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O)=CC=C1O	2133.2	Semi standard non polar	33892256
5-Sulfosalicylic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(S(=O)(=O)O)C=C1C(=O)O	2158.7	Semi standard non polar	33892256
5-Sulfosalicylic acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)C1=CC=C(O)C(C(=O)O)=C1	2086.1	Semi standard non polar	33892256
5-Sulfosalicylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O)=CC=C1O[Si](C)(C)C	2174.8	Semi standard non polar	33892256
5-Sulfosalicylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C1O	2074.3	Semi standard non polar	33892256
5-Sulfosalicylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1C(=O)O	2117.7	Semi standard non polar	33892256
5-Sulfosalicylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2138.7	Semi standard non polar	33892256
5-Sulfosalicylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2285.0	Standard non polar	33892256
5-Sulfosalicylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2464.7	Standard polar	33892256
5-Sulfosalicylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O)=CC=C1O	2408.1	Semi standard non polar	33892256
5-Sulfosalicylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)O)C=C1C(=O)O	2449.1	Semi standard non polar	33892256
5-Sulfosalicylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(O)C(C(=O)O)=C1	2350.2	Semi standard non polar	33892256
5-Sulfosalicylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2693.0	Semi standard non polar	33892256
5-Sulfosalicylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2572.0	Semi standard non polar	33892256
5-Sulfosalicylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1C(=O)O	2644.9	Semi standard non polar	33892256
5-Sulfosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2836.8	Semi standard non polar	33892256
5-Sulfosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3076.5	Standard non polar	33892256
5-Sulfosalicylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2729.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Sulfosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4s-1930000000-36e560b51a65165bbe1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Sulfosalicylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00di-6091000000-78d2acefdc6ebf2fc327	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Sulfosalicylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Sulfosalicylic acid 20V, Negative-QTOF	splash10-0002-1900000000-6de3faedb63121f00344	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Sulfosalicylic acid 10V, Negative-QTOF	splash10-0002-0920000000-32f0157795ba49794dc4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Sulfosalicylic acid 40V, Negative-QTOF	splash10-004l-9200000000-6b3daa1157d1bde1d79f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Sulfosalicylic acid 40V, Negative-QTOF	splash10-004i-9200000000-2947885309af54d87313	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Sulfosalicylic acid 30V, Negative-QTOF	splash10-00bc-8900000000-731b2306df26409ed220	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Sulfosalicylic acid 10V, Negative-QTOF	splash10-0002-1920000000-503764f444aea1024633	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Sulfosalicylic acid 20V, Negative-QTOF	splash10-0095-3900000000-48f58eee61a9b50c2191	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 10V, Positive-QTOF	splash10-0uxr-0190000000-8f647f9fa7e7ca2b0819	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 20V, Positive-QTOF	splash10-0uk9-0690000000-fd44040e7ee6a4a79ce2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 40V, Positive-QTOF	splash10-0g29-9400000000-e4a6117e19efda936945	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 10V, Negative-QTOF	splash10-01b9-0790000000-c5747bc112a09dc3188b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 20V, Negative-QTOF	splash10-00di-0910000000-eb9cc3074f69bd71e87e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 40V, Negative-QTOF	splash10-006x-7900000000-e33605eb7052ea4ed273	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 10V, Positive-QTOF	splash10-014i-0090000000-eb289379e13b22d23881	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 20V, Positive-QTOF	splash10-0v4i-0490000000-d5306e40fe6ecce2b6e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 40V, Positive-QTOF	splash10-0ki2-9310000000-45b51a2107fe67e285fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 10V, Negative-QTOF	splash10-014i-0090000000-7e581b3a84fcb4c30703	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 20V, Negative-QTOF	splash10-00di-0930000000-44d31709ffa6119c8b20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Sulfosalicylic acid 40V, Negative-QTOF	splash10-0006-9300000000-41107f00f345b10226c2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Prostate

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028407

KNApSAcK ID

Not Available

Chemspider ID

7046

KEGG Compound ID

C16199

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

5-Sulfosalicylic_acid

METLIN ID

Not Available

PubChem Compound

7322

PDB ID

Not Available

ChEBI ID

68555

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1534271

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Showing metabocard for 5-Sulfosalicylic acid (HMDB0011725)

MOL for HMDB0011725 (5-Sulfosalicylic acid)

3D MOL for HMDB0011725 (5-Sulfosalicylic acid)

3D SDF for HMDB0011725 (5-Sulfosalicylic acid)

3D-SDF for HMDB0011725 (5-Sulfosalicylic acid)

PDB for HMDB0011725 (5-Sulfosalicylic acid)

3D PDB for HMDB0011725 (5-Sulfosalicylic acid)

SMILES for HMDB0011725 (5-Sulfosalicylic acid)

INCHI for HMDB0011725 (5-Sulfosalicylic acid)

Structure for HMDB0011725 (5-Sulfosalicylic acid)

3D Structure for HMDB0011725 (5-Sulfosalicylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra