Hmdb loader
Survey

Showing metabocard for HPAA sulfate (HMDB0240381)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-07-16 17:57:47 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240381
Secondary Accession NumbersNone
Metabolite Identification
Common NameHPAA sulfate
DescriptionHPAA 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
Data?1563892759
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240381 (HPAA sulfate)


  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
Download

3D MOL for HMDB0240381 (HPAA sulfate)

HMDB0240381
     RDKit          3D
HPAA sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0319   -1.9221    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.5525    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.4228    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -0.4596    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.7044    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    1.9331   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    3.0350   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    2.9757   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.7260    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.6159    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -0.6310    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -1.7257   -0.7933 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1912   -1.6456   -1.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -1.4039   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -3.2878   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -1.9374    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -2.6732    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -1.9673    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.3616    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    2.0814   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    3.9934   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    3.8532   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    1.6500    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.4231    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0240381 (HPAA sulfate)


  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

$$$$
Download

3D-SDF for HMDB0240381 (HPAA sulfate)

HMDB0240381
     RDKit          3D
HPAA sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0319   -1.9221    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.5525    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.4228    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -0.4596    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.7044    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    1.9331   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    3.0350   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    2.9757   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.7260    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.6159    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -0.6310    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -1.7257   -0.7933 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.1912   -1.6456   -1.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -1.4039   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -3.2878   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -1.9374    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -2.6732    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -1.9673    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.3616    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    2.0814   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    3.9934   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    3.8532   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    1.6500    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -3.4231    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 15 24  1  0
M  END
Download

PDB for HMDB0240381 (HPAA sulfate)

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
Download

3D PDB for HMDB0240381 (HPAA sulfate)

COMPND    HMDB0240381
HETATM    1  C1  UNL     1       3.032  -1.922   0.663  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.385  -0.552   0.414  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.149   0.423   0.235  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.002  -0.460   0.398  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.246   0.704   0.186  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.805   1.933  -0.038  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.012   3.035  -0.238  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.383   2.976  -0.226  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.919   1.726   0.002  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.155   0.616   0.204  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.727  -0.631   0.431  1.00  0.00           O  
HETATM   12  S1  UNL     1      -2.115  -1.726  -0.793  1.00  0.00           S  
HETATM   13  O3  UNL     1      -1.191  -1.646  -1.961  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.503  -1.404  -1.274  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.055  -3.288  -0.182  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.918  -1.937   0.010  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.313  -2.673   0.295  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.243  -1.967   1.732  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.454  -1.362   0.563  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.884   2.081  -0.066  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.465   3.993  -0.413  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.007   3.853  -0.385  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.012   1.650   0.017  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.818  -3.423   0.425  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   24
END
Download

SMILES for HMDB0240381 (HPAA sulfate)

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

INCHI for HMDB0240381 (HPAA sulfate)

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)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Acetamidophenyl sulfateChEBI
2-Hydroxyacetanilide sulfateChEBI
Sulfuric acid mono-(2-acetylamino-phenyl ester)ChEBI
2-Acetamidophenyl sulfuric acidGenerator
2-Acetamidophenyl sulphateGenerator
2-Acetamidophenyl sulphuric acidGenerator
2-Hydroxyacetanilide sulfuric acidGenerator
2-Hydroxyacetanilide sulphateGenerator
2-Hydroxyacetanilide sulphuric acidGenerator
Sulfate mono-(2-acetylamino-phenyl ester)Generator
Sulphate mono-(2-acetylamino-phenyl ester)Generator
Sulphuric acid mono-(2-acetylamino-phenyl ester)Generator
HPAA sulfuric acidGenerator
HPAA sulphateGenerator
HPAA sulphuric acidGenerator
N-(2-Hydroxyphenyl)acetamide sulfateHMDB
N-Acetyl-O-aminophenol sulfateHMDB
N-[2-(Sulfooxy)phenyl]acetamideHMDB
2-Acetamidophenol sulfuric acidHMDB
2-Acetamidophenol sulphateHMDB
2-Acetamidophenol sulphuric acidHMDB
HPAA sulfateHMDB
Chemical FormulaC8H9NO5S
Average Molecular Weight231.22
Monoisotopic Molecular Weight231.020143568
IUPAC NameN-[2-(sulfooxy)phenyl]ethanimidic acid
Traditional NameN-[2-(sulfooxy)phenyl]ethanimidic acid
CAS Registry Number40712-60-5
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 KeyJCVGTUVGDOWZJE-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.92ALOGPS
logP0.79ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-0.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.19 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.65 m³·mol⁻¹ChemAxon
Polarizability20.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.85630932474
DeepCCS[M-H]-138.11330932474
DeepCCS[M-2H]-175.39630932474
DeepCCS[M+Na]+150.93430932474
AllCCS[M+H]+150.432859911
AllCCS[M+H-H2O]+146.632859911
AllCCS[M+NH4]+153.932859911
AllCCS[M+Na]+154.932859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-143.832859911
AllCCS[M+HCOO]-144.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HPAA sulfateCC(=O)NC1=CC=CC=C1OS(O)(=O)=O3355.7Standard polar33892256
HPAA sulfateCC(=O)NC1=CC=CC=C1OS(O)(=O)=O1808.1Standard non polar33892256
HPAA sulfateCC(=O)NC1=CC=CC=C1OS(O)(=O)=O2047.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
HPAA sulfate,1TMS,isomer #1CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2001.8Semi standard non polar33892256
HPAA sulfate,1TMS,isomer #1CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1979.7Standard non polar33892256
HPAA sulfate,1TMS,isomer #1CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C3068.0Standard polar33892256
HPAA sulfate,1TMS,isomer #2CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C1909.0Semi standard non polar33892256
HPAA sulfate,1TMS,isomer #2CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C2021.9Standard non polar33892256
HPAA sulfate,1TMS,isomer #2CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C2956.5Standard polar33892256
HPAA sulfate,2TMS,isomer #1CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C1886.9Semi standard non polar33892256
HPAA sulfate,2TMS,isomer #1CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C2107.1Standard non polar33892256
HPAA sulfate,2TMS,isomer #1CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C2653.4Standard polar33892256
HPAA sulfate,1TBDMS,isomer #1CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2259.7Semi standard non polar33892256
HPAA sulfate,1TBDMS,isomer #1CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2235.4Standard non polar33892256
HPAA sulfate,1TBDMS,isomer #1CC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3091.8Standard polar33892256
HPAA sulfate,1TBDMS,isomer #2CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2125.6Semi standard non polar33892256
HPAA sulfate,1TBDMS,isomer #2CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2242.6Standard non polar33892256
HPAA sulfate,1TBDMS,isomer #2CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2997.9Standard polar33892256
HPAA sulfate,2TBDMS,isomer #1CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2308.2Semi standard non polar33892256
HPAA sulfate,2TBDMS,isomer #1CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2610.9Standard non polar33892256
HPAA sulfate,2TBDMS,isomer #1CC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2766.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - HPAA sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 10V, Positive-QTOFsplash10-001i-0490000000-f072dae9d560b5c7b5502019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 20V, Positive-QTOFsplash10-001i-0920000000-10fe8e30e920954b5dbf2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 40V, Positive-QTOFsplash10-000x-9200000000-d7e9026c3204870926cf2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 10V, Negative-QTOFsplash10-001i-0490000000-9ec2943f4532f51787c72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 20V, Negative-QTOFsplash10-0zg0-1910000000-af847fe3648ced180bec2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 40V, Negative-QTOFsplash10-0a4l-8900000000-75a3e0ebc6c4d705c2252019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 10V, Negative-QTOFsplash10-001i-0090000000-a676e48f5ae5cb64b8622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 20V, Negative-QTOFsplash10-000i-0920000000-1a8008385c1d49d859412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 40V, Negative-QTOFsplash10-053r-9610000000-33150ddacba2ec05402f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 10V, Positive-QTOFsplash10-0f89-0970000000-77bd6e1a0ec68a7f23ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 20V, Positive-QTOFsplash10-0a4i-0900000000-8f7a2809c4e212f329482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HPAA sulfate 40V, Positive-QTOFsplash10-0bt9-6900000000-94d0ac7b56c019fc71c12021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093737
KNApSAcK IDNot Available
Chemspider ID158023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181671
PDB IDNot Available
ChEBI ID133562
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]