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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-03-23 03:54:24 UTC

Update Date

2022-09-22 18:34:29 UTC

HMDB ID

HMDB0062547

Secondary Accession Numbers

HMDB62547

Metabolite Identification

Common Name

2-Hydroxyacetaminophen sulfate

Description

2-Hydroxyacetaminophen sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. An aryl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. 2-Hydroxyacetaminophen sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

      
  Mrv1652308071921552D          

 16 16  0  0  0  0            999 V2000
 2501.1276 2500.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8424 2500.1107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2542 2499.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4287 2499.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5572 2500.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2500.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2498.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5515 2499.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8367 2498.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5515 2500.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6972 2500.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9830 2500.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9830 2499.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6972 2498.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4117 2499.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4117 2500.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13  7  1  0  0  0  0
 12  6  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062547

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)

> <INCHI_KEY>
HRLQZTOIKWEZBN-UHFFFAOYSA-N

> <FORMULA>
C8H9NO6S

> <MOLECULAR_WEIGHT>
247.22

> <EXACT_MASS>
247.015058188

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.851688898206028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-acetamido-3-hydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
0.1285121936666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.23814317427559

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3198682884425352

> <JCHEM_PKA_STRONGEST_BASIC>
-4.499920637231685

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
54.87460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-acetamido-3-hydroxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-AUG-19         0                                  
HETATM    1  O   UNK     0    4668.7724667.642   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0    4670.1064666.873   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0    4670.8754665.539   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    4669.3344665.539   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    4671.4404667.642   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    4663.4304667.642   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    4663.4304664.560   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4662.0964665.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4660.7624664.560   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4662.0964666.873   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    4666.1014667.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4664.7684666.872   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4664.7684665.332   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4666.1014664.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4667.4354665.332   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4667.4354666.872   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6   12                                                            
CONECT    7    8   13                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   12   16                                                       
CONECT   12   11   13    6                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    1                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxyacetaminophen sulfuric acid	Generator
2-Hydroxyacetaminophen sulphate	Generator
2-Hydroxyacetaminophen sulphuric acid	Generator
N-[2-Hydroxy-4-(sulfooxy)phenyl]acetamide	HMDB
2,4-Dihydroxyacetanilide-4-sulfate	HMDB

Chemical Formula

C₈H₉NO₆S

Average Molecular Weight

247.22

Monoisotopic Molecular Weight

247.015058188

IUPAC Name

(4-acetamido-3-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(4-acetamido-3-hydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

53446-14-3

SMILES

CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1O

InChI Identifier

InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)

InChI Key

HRLQZTOIKWEZBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Acetanilide
Anilide
N-acetylarylamine
Phenoxy compound
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:82942 )
acetamides (CHEBI:82942 )
aryl sulfate (CHEBI:82942 )

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0062547)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.57 g/l	ALOGPS
LogP	-1.06	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	0.13	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.87 m³·mol⁻¹	ChemAxon
Polarizability	21.85 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]+	156.325	31661259
DarkChem	[M-H]-	151.279	31661259
DeepCCS	[M+H]+	149.605	30932474
DeepCCS	[M-H]-	147.247	30932474
DeepCCS	[M-2H]-	181.089	30932474
DeepCCS	[M+Na]+	155.857	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	3.98 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9135 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1359.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	296.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	448.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	160.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	733.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	149.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1162.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	571.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	294.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	264.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyacetaminophen sulfate	CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1O	3653.1	Standard polar	33892256
2-Hydroxyacetaminophen sulfate	CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1O	2009.4	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate	CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1O	2396.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyacetaminophen sulfate,1TMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C	2300.2	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,1TMS,isomer #2	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O	2323.5	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,1TMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O)[Si](C)(C)C	2151.5	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2286.2	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2273.6	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3137.1	Standard polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #2	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C)[Si](C)(C)C	2161.7	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #2	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C)[Si](C)(C)C	2281.3	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #2	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C)[Si](C)(C)C	3004.1	Standard polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O)[Si](C)(C)C	2126.6	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O)[Si](C)(C)C	2293.0	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O)[Si](C)(C)C	3027.1	Standard polar	33892256
2-Hydroxyacetaminophen sulfate,3TMS,isomer #1	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C)[Si](C)(C)C	2177.8	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,3TMS,isomer #1	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C)[Si](C)(C)C	2365.8	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,3TMS,isomer #1	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C)[Si](C)(C)C	2770.9	Standard polar	33892256
2-Hydroxyacetaminophen sulfate,1TBDMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2561.1	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,1TBDMS,isomer #2	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2606.6	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,1TBDMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O)[Si](C)(C)C(C)(C)C	2413.8	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2776.0	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2769.0	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #1	CC(=O)NC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3184.3	Standard polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #2	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2620.1	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #2	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2764.2	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #2	CC(=O)N(C1=CC=C(OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.0	Standard polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O)[Si](C)(C)C(C)(C)C	2606.2	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O)[Si](C)(C)C(C)(C)C	2793.7	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,2TBDMS,isomer #3	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O)[Si](C)(C)C(C)(C)C	3074.4	Standard polar	33892256
2-Hydroxyacetaminophen sulfate,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.6	Semi standard non polar	33892256
2-Hydroxyacetaminophen sulfate,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3112.6	Standard non polar	33892256
2-Hydroxyacetaminophen sulfate,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyacetaminophen sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2690000000-b2636b850074e5f79c47	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyacetaminophen sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-024j-9288000000-87ac8fdfef22d1fa667a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyacetaminophen sulfate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 10V, Positive-QTOF	splash10-0f6t-0090000000-110ff93548fda8e95b24	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 20V, Positive-QTOF	splash10-0ue9-0960000000-eec0aef5badfeb031eb5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 40V, Positive-QTOF	splash10-0kfx-8910000000-344cce02eb7cad73b61d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 10V, Negative-QTOF	splash10-0002-0090000000-fa31b0975e37a7931e1b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 20V, Negative-QTOF	splash10-0gi1-1950000000-e609c12987beb75199e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 40V, Negative-QTOF	splash10-00dl-6900000000-639629a1ebf0b1fbb3ff	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 10V, Negative-QTOF	splash10-0002-0090000000-753b0fe662f56233cd69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 20V, Negative-QTOF	splash10-0002-0090000000-4f35ef27aeaee3ae944c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 40V, Negative-QTOF	splash10-00l7-9600000000-8c54572e4c104f4db200	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 10V, Positive-QTOF	splash10-0a4i-0090000000-ef7026142809d4f66598	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 20V, Positive-QTOF	splash10-05g0-0940000000-08f39ff288f8c63960a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyacetaminophen sulfate 40V, Positive-QTOF	splash10-05gr-4900000000-914e827f76c756ca1143	2021-09-22	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034843

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

82942

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mrochek JE, Katz S, Christie WH, Dinsmore SR: Acetaminophen metabolism in man, as determined by high-resolution liquid chromatography. Clin Chem. 1974 Aug;20(8):1086-96. [PubMed:4850385 ]

Showing metabocard for 2-Hydroxyacetaminophen sulfate (HMDB0062547)

MOL for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

3D MOL for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

3D SDF for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

3D-SDF for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

PDB for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

3D PDB for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

SMILES for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

INCHI for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

Structure for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

3D Structure for HMDB0062547 (2-Hydroxyacetaminophen sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra