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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-07-16 17:57:47 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240381

Secondary Accession Numbers

None

Metabolite Identification

Common Name

HPAA sulfate

Description

HPAA sulfate, also known as hpaa sulphate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a small amount of articles have been published on HPAA sulfate.

Structure

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


  Mrv1652310161916352D          

 15 15  0  0  0  0            999 V2000
   -2.1434    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
    1.4289    0.0000    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    0.8250    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
    0.0000    0.8250    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    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240381

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=CC=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
JCVGTUVGDOWZJE-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5S

> <MOLECULAR_WEIGHT>
231.22

> <EXACT_MASS>
231.020143568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.501891684984948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(sulfooxy)phenyl]ethanimidic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
0.7852741655766655

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.8764209096597275

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.515198137541981

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3581575747786253

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
53.6488

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(sulfooxy)phenyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    9   10                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7   14                                                  
CONECT    9    6    7                                                       
CONECT   10    6                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    8   15                                                       
CONECT   15   11   12   13   14                                             
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
2-Acetamidophenyl sulfate	ChEBI
2-Hydroxyacetanilide sulfate	ChEBI
Sulfuric acid mono-(2-acetylamino-phenyl ester)	ChEBI
2-Acetamidophenyl sulfuric acid	Generator
2-Acetamidophenyl sulphate	Generator
2-Acetamidophenyl sulphuric acid	Generator
2-Hydroxyacetanilide sulfuric acid	Generator
2-Hydroxyacetanilide sulphate	Generator
2-Hydroxyacetanilide sulphuric acid	Generator
Sulfate mono-(2-acetylamino-phenyl ester)	Generator
Sulphate mono-(2-acetylamino-phenyl ester)	Generator
Sulphuric acid mono-(2-acetylamino-phenyl ester)	Generator
HPAA sulfuric acid	Generator
HPAA sulphate	Generator
HPAA sulphuric acid	Generator
N-(2-Hydroxyphenyl)acetamide sulfate	HMDB
N-Acetyl-O-aminophenol sulfate	HMDB
N-[2-(Sulfooxy)phenyl]acetamide	HMDB
2-Acetamidophenol sulfuric acid	HMDB
2-Acetamidophenol sulphate	HMDB
2-Acetamidophenol sulphuric acid	HMDB
HPAA sulfate	HMDB

Chemical Formula

C₈H₉NO₅S

Average Molecular Weight

231.22

Monoisotopic Molecular Weight

231.020143568

IUPAC Name

N-[2-(sulfooxy)phenyl]ethanimidic acid

Traditional Name

N-[2-(sulfooxy)phenyl]ethanimidic acid

CAS Registry Number

40712-60-5

SMILES

CC(=O)NC1=CC=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

InChI Key

JCVGTUVGDOWZJE-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
N-acetylarylamine
Anilide
Phenoxy compound
N-arylamide
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Acetamide
Carboxamide group
Secondary carboxylic acid amide
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 24812068)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240381)

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
logP	-0.92	ALOGPS
logP	0.79	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.65 m³·mol⁻¹	ChemAxon
Polarizability	20.5 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
DeepCCS	[M+H]+	141.856	30932474
DeepCCS	[M-H]-	138.113	30932474
DeepCCS	[M-2H]-	175.396	30932474
DeepCCS	[M+Na]+	150.934	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	154.9	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	144.5	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.	4.64 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0809 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1310.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	323.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	306.7 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	456.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	781.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	222.3 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	1193.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	225.2 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	180.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
HPAA sulfate	CC(=O)NC1=CC=CC=C1OS(O)(=O)=O	3355.7	Standard polar	33892256
HPAA sulfate	CC(=O)NC1=CC=CC=C1OS(O)(=O)=O	1808.1	Standard non polar	33892256
HPAA sulfate	CC(=O)NC1=CC=CC=C1OS(O)(=O)=O	2047.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
HPAA sulfate,1TMS,isomer #1	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C	2001.8	Semi standard non polar	33892256
HPAA sulfate,1TMS,isomer #1	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C	1979.7	Standard non polar	33892256
HPAA sulfate,1TMS,isomer #1	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C	3068.0	Standard polar	33892256
HPAA sulfate,1TMS,isomer #2	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C	1909.0	Semi standard non polar	33892256
HPAA sulfate,1TMS,isomer #2	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C	2021.9	Standard non polar	33892256
HPAA sulfate,1TMS,isomer #2	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C	2956.5	Standard polar	33892256
HPAA sulfate,2TMS,isomer #1	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	1886.9	Semi standard non polar	33892256
HPAA sulfate,2TMS,isomer #1	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2107.1	Standard non polar	33892256
HPAA sulfate,2TMS,isomer #1	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2653.4	Standard polar	33892256
HPAA sulfate,1TBDMS,isomer #1	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2259.7	Semi standard non polar	33892256
HPAA sulfate,1TBDMS,isomer #1	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2235.4	Standard non polar	33892256
HPAA sulfate,1TBDMS,isomer #1	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3091.8	Standard polar	33892256
HPAA sulfate,1TBDMS,isomer #2	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2125.6	Semi standard non polar	33892256
HPAA sulfate,1TBDMS,isomer #2	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2242.6	Standard non polar	33892256
HPAA sulfate,1TBDMS,isomer #2	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2997.9	Standard polar	33892256
HPAA sulfate,2TBDMS,isomer #1	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2308.2	Semi standard non polar	33892256
HPAA sulfate,2TBDMS,isomer #1	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2610.9	Standard non polar	33892256
HPAA sulfate,2TBDMS,isomer #1	CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2766.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - HPAA 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 - HPAA sulfate 10V, Positive-QTOF	splash10-001i-0490000000-f072dae9d560b5c7b550	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 20V, Positive-QTOF	splash10-001i-0920000000-10fe8e30e920954b5dbf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 40V, Positive-QTOF	splash10-000x-9200000000-d7e9026c3204870926cf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 10V, Negative-QTOF	splash10-001i-0490000000-9ec2943f4532f51787c7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 20V, Negative-QTOF	splash10-0zg0-1910000000-af847fe3648ced180bec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 40V, Negative-QTOF	splash10-0a4l-8900000000-75a3e0ebc6c4d705c225	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 10V, Negative-QTOF	splash10-001i-0090000000-a676e48f5ae5cb64b862	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 20V, Negative-QTOF	splash10-000i-0920000000-1a8008385c1d49d85941	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 40V, Negative-QTOF	splash10-053r-9610000000-33150ddacba2ec05402f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 10V, Positive-QTOF	splash10-0f89-0970000000-77bd6e1a0ec68a7f23ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 20V, Positive-QTOF	splash10-0a4i-0900000000-8f7a2809c4e212f32948	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - HPAA sulfate 40V, Positive-QTOF	splash10-0bt9-6900000000-94d0ac7b56c019fc71c1	2021-09-25	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
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	24812068	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093737

KNApSAcK ID

Not Available

Chemspider ID

158023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181671

PDB ID

Not Available

ChEBI ID

133562

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

Hanhineva K, Keski-Rahkonen P, Lappi J, Katina K, Pekkinen J, Savolainen O, Timonen O, Paananen J, Mykkanen H, Poutanen K: The postprandial plasma rye fingerprint includes benzoxazinoid-derived phenylacetamide sulfates. J Nutr. 2014 Jul;144(7):1016-22. doi: 10.3945/jn.113.187237. Epub 2014 May 8. [PubMed:24812068 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Showing metabocard for HPAA sulfate (HMDB0240381)

MOL for HMDB0240381 (HPAA sulfate)

3D MOL for HMDB0240381 (HPAA sulfate)

3D SDF for HMDB0240381 (HPAA sulfate)

3D-SDF for HMDB0240381 (HPAA sulfate)

PDB for HMDB0240381 (HPAA sulfate)

3D PDB for HMDB0240381 (HPAA sulfate)

SMILES for HMDB0240381 (HPAA sulfate)

INCHI for HMDB0240381 (HPAA sulfate)

Structure for HMDB0240381 (HPAA sulfate)

3D Structure for HMDB0240381 (HPAA sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra