Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:32:15 UTC

Update Date

2023-02-21 17:19:08 UTC

HMDB ID

HMDB0029723

Secondary Accession Numbers

HMDB29723

Metabolite Identification

Common Name

Saccharin

Description

Saccharin, also known as benzosulfimide or O-sulfobenzimide, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Saccharin is a bitter and odorless tasting compound. Saccharin has been detected, but not quantified in, milk (cow). This could make saccharin a potential biomarker for the consumption of these foods. Saccharin 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 a small amount of articles have been published on Saccharin.

Structure

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

HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.430   5.598   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.992   5.131   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5   12                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7   12                                                       
CONECT    9    7                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    6    8   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1-Dioxo-1,2-benzisothiazol-3(2H)-one	ChEBI
1,1-Dioxo-1,2-dihydro-benzo[D]isothiazol-3-one	ChEBI
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide	ChEBI
1,2-Benzisothiazolin-3-one 1,1-dioxide	ChEBI
1,2-Dihydro-2-ketobenzisosulfonazole	ChEBI
1,2-Dihydro-2-ketobenzisosulphonazole	ChEBI
2,3-Dihydro-3-oxobenzisosulfonazole	ChEBI
2,3-Dihydro-3-oxobenzisosulphonazole	ChEBI
3-Hydroxybenzisothiazole-S,S-dioxide	ChEBI
Anhydro-O-sulfaminebenzoic acid	ChEBI
Benzo-2-sulphimide	ChEBI
Benzoic acid sulfimide	ChEBI
Benzoic sulfimide	ChEBI
Benzoic sulphimide	ChEBI
Benzosulfimide	ChEBI
Benzosulphimide	ChEBI
Benzoylsulfonic imide	ChEBI
O-Benzoic sulfimide	ChEBI
O-Benzosulfimide	ChEBI
O-Sulfobenzimide	ChEBI
O-Sulfobenzoic acid imide	ChEBI
Saccharimide	ChEBI
Saccharine	ChEBI
Sweeta	Kegg
Anhydro-O-sulfaminebenzoate	Generator
Anhydro-O-sulphaminebenzoate	Generator
Anhydro-O-sulphaminebenzoic acid	Generator
Benzo-2-sulfimide	Generator
Benzoate sulfimide	Generator
Benzoate sulphimide	Generator
Benzoic acid sulphimide	Generator
Benzoylsulphonic imide	Generator
O-Benzoic sulphimide	Generator
O-Benzosulphimide	Generator
O-Sulphobenzimide	Generator
O-Sulfobenzoate imide	Generator
O-Sulphobenzoate imide	Generator
O-Sulphobenzoic acid imide	Generator
1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide	HMDB
1, 2-Benzisothiazolin-3-one 1,1-dioxide	HMDB
1, 2-dihydro-2-Ketobenzisosulfonazole	HMDB
1,1-Diox-1,2-benzisothiazol-3-one	HMDB
1,1-Dioxide-1,2-benzisothiazol-3(2H)-one	HMDB
1,1-Dioxide-1,2-benzisothiazolin-3-one	HMDB
1,1-dioxo-1,2-dihydro-1Lambda6-benzo[D]isothiazol-3-one	HMDB
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9ci	HMDB
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide	HMDB
1,2-Benzisothiazolin-3-one, 1,1-dioxide	HMDB
1,2-Benzisothiazoline-3-one 1,1-dioxide	HMDB
1,2-Benzothiazol-3(2H)-one 1,1-dioxide	HMDB
2, 3-dihydro-3-Oxobenzisosulfonazole	HMDB
2,3-dihydro-1,2-Benzoisothiazol-3-one-1,1-dioxide	HMDB
2,3-dihydro-3-oxo-Benzisosulfonazole	HMDB
2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide	HMDB
2-Sulfobenzoic acid imide	HMDB
2-Sulfobenzoicimide	HMDB
2-Sulphobenzoic imide	HMDB
3-Benzisothiazolinone 1, 1-dioxide	HMDB
3-Benzisothiazolinone 1,1-dioxide	HMDB
3-Hydroxybenzisothiazole S,S-dioxide	HMDB
benzo-2-Sulfiide	HMDB
benzo-Sulphinide	HMDB
Benzosulfinide	HMDB
e954	HMDB
Garantose	HMDB
Glucid	HMDB
Gluside	HMDB
Glycophenol	HMDB
Hermesetas	HMDB
Insoluble saccharin	HMDB
Kandiset	HMDB
LSA	HMDB
Neosaccharin	HMDB
O-Benzoic acid sulfimide	HMDB
O-Benzoyl sulfimide	HMDB
O-Benzoyl sulphimide	HMDB
O-Benzoylsulfimide	HMDB
O-Sulfobenzoic imide	HMDB
Sacarina	HMDB
Saccharin (JP15/nf)	HMDB
Saccharin acid	HMDB
Saccharin insoluble	HMDB
Saccharin, insoluble	HMDB
Saccharinol	HMDB
Saccharinose	HMDB
Saccharol	HMDB
Sacharin	HMDB
Stilalgin	HMDB
Sucre edulcor	HMDB
Sucrette	HMDB
Syncal	HMDB
Zaharina	HMDB
Saccharin sodium	MeSH, HMDB
Saccharin calcium	MeSH, HMDB
Calcium, saccharin	MeSH, HMDB

Chemical Formula

C₇H₅NO₃S

Average Molecular Weight

183.185

Monoisotopic Molecular Weight

182.999013721

IUPAC Name

2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Traditional Name

2H-1lambda6,2-benzothiazole-1,1,3-trione

CAS Registry Number

81-07-2

SMILES

OC1=NS(=O)(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

InChI Key

CVHZOJJKTDOEJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,2-benzothiazole
Benzenoid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfone (CHEBI:32111 )
lactam (CHEBI:32111 )
1,2-benzisothiazole (CHEBI:32111 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4 mg/mL at 25 °C	Not Available
LogP	0.91	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.51 g/L	ALOGPS
logP	0.02	ALOGPS
logP	0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.24 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.39 m³·mol⁻¹	ChemAxon
Polarizability	16.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	140.47	31661259
DarkChem	[M-H]-	135.101	31661259
DeepCCS	[M-2H]-	165.883	30932474
DeepCCS	[M+Na]+	141.422	30932474
AllCCS	[M+H]+	138.2	32859911
AllCCS	[M+H-H2O]+	133.7	32859911
AllCCS	[M+NH4]+	142.4	32859911
AllCCS	[M+Na]+	143.6	32859911
AllCCS	[M-H]-	130.6	32859911
AllCCS	[M+Na-2H]-	131.2	32859911
AllCCS	[M+HCOO]-	131.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saccharin	OC1=NS(=O)(=O)C2=CC=CC=C12	2839.7	Standard polar	33892256
Saccharin	OC1=NS(=O)(=O)C2=CC=CC=C12	1700.4	Standard non polar	33892256
Saccharin	OC1=NS(=O)(=O)C2=CC=CC=C12	2233.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Saccharin,1TMS,isomer #1	C[Si](C)(C)OC1=NS(=O)(=O)C2=CC=CC=C12	1782.2	Semi standard non polar	33892256
Saccharin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NS(=O)(=O)C2=CC=CC=C12	2029.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Saccharin GC-MS (1 TMS)	splash10-006x-5940000000-c3d4fc7537245087aa01	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Saccharin EI-B (Non-derivatized)	splash10-0fiv-9200000000-3cbd853d90d67ac630ab	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Saccharin GC-MS (Non-derivatized)	splash10-006x-5940000000-c3d4fc7537245087aa01	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Saccharin GC-EI-TOF (Non-derivatized)	splash10-0006-2940000000-42addba0b789ed51670d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saccharin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-2900000000-becdd7f75934373f608e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saccharin 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 - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-4b6ed2bc790c007ba1d2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-1548a4ac4e5c19442679	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-34f1a9ce4b083851e69f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-20951911ba1a4f08d891	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-668e33ca497d39237e85	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-fdb874ff651646e63cab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-65c93c049826341beddd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-1548a4ac4e5c19442679	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-1548a4ac4e5c19442679	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-54eafaf51ea31a4d23c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-d248f91c063ab27c21d0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-c92646389218a59f37b9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-1900000000-b50ceac4dba57f7be6c7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-73352f91026a3f00a604	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-IT , negative-QTOF	splash10-001i-0900000000-c9c9334260025c49503c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin LC-ESI-QFT , negative-QTOF	splash10-001i-0900000000-1548a4ac4e5c19442679	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin 10V, Negative-QTOF	splash10-001i-0900000000-8541df3050a01079f8cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin 20V, Negative-QTOF	splash10-001l-7900000000-b92b2b5563f0682cf4c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Saccharin 35V, Negative-QTOF	splash10-001i-0900000000-d11c013b29981671dfd3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saccharin 10V, Positive-QTOF	splash10-001i-0900000000-a62962f93c65565c0ef0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saccharin 20V, Positive-QTOF	splash10-001l-0900000000-9388e78a777b8d51a622	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saccharin 40V, Positive-QTOF	splash10-001i-2900000000-8b225ba6c3775d43faa3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saccharin 10V, Negative-QTOF	splash10-001i-0900000000-d247850c8363d99c278a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saccharin 20V, Negative-QTOF	splash10-001i-1900000000-6caddc90acdcf108de82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saccharin 40V, Negative-QTOF	splash10-0006-9300000000-db3e2a46b225fde95a28	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs