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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:18:30 UTC

Update Date

2019-07-23 07:13:22 UTC

HMDB ID

HMDB0059994

Secondary Accession Numbers

HMDB59994

Metabolite Identification

Common Name

Benzeneacetamide-4-O-sulphate

Description

Benzeneacetamide-4-O-sulphate, also known as benzeneacetamide-4-O-sulfuric acid, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Benzeneacetamide-4-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

Benzeneacetamide
  Mrv1652304062013132D          

 15 15  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
    1.4289    0.8250    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
    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
    0.0000    0.8250    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1  7  1  0  0  0  0
  4 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>
HMDB0059994

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13)

> <INCHI_KEY>
XPBXOWYWJUBGMF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5S

> <MOLECULAR_WEIGHT>
231.226

> <EXACT_MASS>
231.020143093

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.470770884814947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(carbamoylmethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.8797867475981587

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.160725877854112

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9907691057282078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7563054431741634

> <JCHEM_POLAR_SURFACE_AREA>
106.69000000000001

> <JCHEM_REFRACTIVITY>
51.160500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(carbamoylmethyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Benzeneacetamide                                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    8    1                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   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   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzeneacetamide-4-O-sulfate	Generator
Benzeneacetamide-4-O-sulfuric acid	Generator
Benzeneacetamide-4-O-sulphuric acid	Generator
2-[4-(Sulfooxy)phenyl]ethanimidate	Generator
2-[4-(Sulphooxy)phenyl]ethanimidate	Generator
2-[4-(Sulphooxy)phenyl]ethanimidic acid	Generator

Chemical Formula

C₈H₉NO₅S

Average Molecular Weight

231.226

Monoisotopic Molecular Weight

231.020143093

IUPAC Name

[4-(carbamoylmethyl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(carbamoylmethyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C8H9NO5S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13)

InChI Key

XPBXOWYWJUBGMF-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
Phenylacetamide
Phenoxy compound
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059994)

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

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.12 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.16 m³·mol⁻¹	ChemAxon
Polarizability	20.47 Å³	ChemAxon
Number of Rings	1	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]+	152.844	31661259
DarkChem	[M-H]-	148.248	31661259
DeepCCS	[M+H]+	150.002	30932474
DeepCCS	[M-H]-	147.644	30932474
DeepCCS	[M-2H]-	180.751	30932474
DeepCCS	[M+Na]+	156.095	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	145.2	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzeneacetamide-4-O-sulphate	NC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1	3691.0	Standard polar	33892256
Benzeneacetamide-4-O-sulphate	NC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1	1950.9	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate	NC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1	2211.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzeneacetamide-4-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(N)=O)C=C1	2188.1	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(N)=O)C=C1	2068.1	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(N)=O)C=C1	3482.1	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,1TMS,isomer #2	C[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	2193.8	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TMS,isomer #2	C[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	2150.1	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TMS,isomer #2	C[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	3312.4	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,2TMS,isomer #1	C[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2209.0	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TMS,isomer #1	C[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2227.5	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TMS,isomer #1	C[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2974.3	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	2293.1	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	2298.1	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	3104.1	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2266.1	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2419.3	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2849.8	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(N)=O)C=C1	2431.5	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(N)=O)C=C1	2322.4	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(N)=O)C=C1	3478.7	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	2451.0	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	2390.0	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	3293.3	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2709.9	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2738.6	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3034.6	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2796.1	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2788.6	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	3087.6	Standard polar	33892256
Benzeneacetamide-4-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2982.3	Semi standard non polar	33892256
Benzeneacetamide-4-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3138.0	Standard non polar	33892256
Benzeneacetamide-4-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2981.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzeneacetamide-4-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1910000000-13961fa2ff3f29cfc101	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzeneacetamide-4-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzeneacetamide-4-O-sulphate 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 - Benzeneacetamide-4-O-sulphate 10V, Positive-QTOF	splash10-0159-0290000000-649444950cb5089e9214	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 20V, Positive-QTOF	splash10-00li-0940000000-ca57ab92b33b2a9f57dc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 40V, Positive-QTOF	splash10-004i-9400000000-759fd6d0bd3cec6d3503	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 10V, Negative-QTOF	splash10-001i-0190000000-f73afdee09992381c746	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 20V, Negative-QTOF	splash10-0ue9-1930000000-18a6efd4fcf9274514c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 40V, Negative-QTOF	splash10-0006-9200000000-7aa01f2fbea2c37a6a2d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 10V, Positive-QTOF	splash10-001i-0090000000-718ed319474b3d775971	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 20V, Positive-QTOF	splash10-03e9-0490000000-54bc961888fc1f72e713	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 40V, Positive-QTOF	splash10-0aou-5900000000-91d051cb4d625c47000a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 10V, Negative-QTOF	splash10-001i-0090000000-a676e48f5ae5cb64b862	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 20V, Negative-QTOF	splash10-001r-0890000000-b517eb3154a28dba8828	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzeneacetamide-4-O-sulphate 40V, Negative-QTOF	splash10-0006-9100000000-a4616de74167f30a3e59	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details

Abnormal Concentrations

Not Available

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

Not Available

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

118561847

PDB ID

Not Available

ChEBI ID

88751

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Benzeneacetamide-4-O-sulphate (HMDB0059994)

MOL for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

3D MOL for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

3D SDF for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

3D-SDF for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

PDB for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

3D PDB for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

SMILES for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

INCHI for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

Structure for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

3D Structure for HMDB0059994 (Benzeneacetamide-4-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra