Hmdb loader
Survey

Showing metabocard for HHPAA sulfate (HMDB0240380)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-07-16 17:55:49 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240380
Secondary Accession NumbersNone
Metabolite Identification
Common NameHHPAA sulfate
DescriptionHHPAA sulfate, also known as hhpaa 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 very few articles have been published on HHPAA sulfate.
Structure
Data?1563892759
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240380 (HHPAA sulfate)


  Mrv1652307161919552D          

 16 16  0  0  0  0            999 V2000
   -3.7054    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    2.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    2.5533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    2.1414    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240380 (HHPAA sulfate)

HMDB0240380
     RDKit          3D
HHPAA sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.6842    0.0766   -1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -0.4853   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -1.5004    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.6238   -0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.2670    0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    0.6266   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.4488   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    2.3009   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    2.3850   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.5709    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    0.7187    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.0771    1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.6468    1.5685 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7342   -2.2887    2.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -2.4920    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -1.5858    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -2.4835    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -1.1858    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.8035   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -0.8235    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    1.4076   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    2.9157   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    3.0412   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    1.6456    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -0.8744    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11  6  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0240380 (HHPAA sulfate)


  Mrv1652307161919552D          

 16 16  0  0  0  0            999 V2000
   -3.7054    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    2.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    2.5533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    2.1414    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240380

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO6S/c10-5-8(11)9-6-3-1-2-4-7(6)15-16(12,13)14/h1-4,10H,5H2,(H,9,11)(H,12,13,14)

> <INCHI_KEY>
DJBPGIGCPUYIGS-UHFFFAOYSA-N

> <FORMULA>
C8H9NO6S

> <MOLECULAR_WEIGHT>
247.22

> <EXACT_MASS>
247.015058188

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.456467434967028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(2-hydroxyacetamido)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.7124713346379752

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.462325891252762

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.193778783273001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.437703843496166

> <JCHEM_POLAR_SURFACE_AREA>
112.92999999999999

> <JCHEM_REFRACTIVITY>
54.5959

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2-hydroxyacetamido)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240380 (HHPAA sulfate)

HMDB0240380
     RDKit          3D
HHPAA sulfate
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.6842    0.0766   -1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -0.4853   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -1.5004    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.6238   -0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.2670    0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501    0.6266   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.4488   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    2.3009   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    2.3850   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.5709    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    0.7187    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.0771    1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.6468    1.5685 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7342   -2.2887    2.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -2.4920    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -1.5858    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -2.4835    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -1.1858    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.8035   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -0.8235    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    1.4076   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    2.9157   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    3.0412   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    1.6456    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -0.8744    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11  6  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 16 25  1  0
M  END
Download

PDB for HMDB0240380 (HHPAA sulfate)

HEADER    PROTEIN                                 16-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-19         0                                  
HETATM    1  C   UNK     0      -6.917   2.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.250   1.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.250   0.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.917  -0.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.583   0.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.583   1.687   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.249   2.457   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.916   1.687   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.916   0.147   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.582   2.457   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.248   1.687   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.916   3.997   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -8.251   4.766   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -9.020   6.097   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.481   6.097   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.581   3.997   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12   13    1                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0240380 (HHPAA sulfate)

COMPND    HMDB0240380
HETATM    1  O1  UNL     1       2.684   0.077  -1.574  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.303  -0.485  -0.544  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.238  -1.500   0.073  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.396  -1.624  -0.653  1.00  0.00           O  
HETATM    5  N1  UNL     1       1.087  -0.267   0.102  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.050   0.627  -0.275  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.088   1.449  -1.384  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.951   2.301  -1.706  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.087   2.385  -0.945  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.141   1.571   0.165  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.115   0.719   0.497  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.220  -0.077   1.622  1.00  0.00           O  
HETATM   13  S1  UNL     1      -1.899  -1.647   1.568  1.00  0.00           S  
HETATM   14  O4  UNL     1      -1.734  -2.289   2.908  1.00  0.00           O  
HETATM   15  O5  UNL     1      -1.257  -2.492   0.516  1.00  0.00           O  
HETATM   16  O6  UNL     1      -3.548  -1.586   1.237  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.727  -2.484   0.128  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.427  -1.186   1.129  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.930  -0.803  -0.650  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.875  -0.824   0.997  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.975   1.408  -2.010  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.864   2.916  -2.580  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.916   3.041  -1.172  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.051   1.646   0.765  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.996  -0.874   1.786  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   17   18
CONECT    4   19
CONECT    5    6   20
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   25
END
Download

SMILES for HMDB0240380 (HHPAA sulfate)

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

INCHI for HMDB0240380 (HHPAA sulfate)

InChI=1S/C8H9NO6S/c10-5-8(11)9-6-3-1-2-4-7(6)15-16(12,13)14/h1-4,10H,5H2,(H,9,11)(H,12,13,14)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HHPAA sulfuric acidGenerator
HHPAA sulphateGenerator
HHPAA sulphuric acidGenerator
2-Hydroxy-N-[2-(sulfooxy)phenyl]ethanimidateHMDB
2-Hydroxy-N-[2-(sulphooxy)phenyl]ethanimidateHMDB
2-Hydroxy-N-[2-(sulphooxy)phenyl]ethanimidic acidHMDB
2-Hydroxy-N-(2-hydroxyphenyl)acetamide sulfateHMDB
HHPAA sulfateHMDB
Chemical FormulaC8H9NO6S
Average Molecular Weight247.22
Monoisotopic Molecular Weight247.015058188
IUPAC Name[2-(2-hydroxyacetamido)phenyl]oxidanesulfonic acid
Traditional Name[2-(2-hydroxyacetamido)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCC(=O)NC1=CC=CC=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C8H9NO6S/c10-5-8(11)9-6-3-1-2-4-7(6)15-16(12,13)14/h1-4,10H,5H2,(H,9,11)(H,12,13,14)
InChI KeyDJBPGIGCPUYIGS-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
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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-1.5ALOGPS
logP-1.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.93 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.6 m³·mol⁻¹ChemAxon
Polarizability21.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.36330932474
DeepCCS[M-H]-142.95530932474
DeepCCS[M-2H]-178.19530932474
DeepCCS[M+Na]+153.73330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HHPAA sulfateOCC(=O)NC1=CC=CC=C1OS(O)(=O)=O3703.6Standard polar33892256
HHPAA sulfateOCC(=O)NC1=CC=CC=C1OS(O)(=O)=O1785.1Standard non polar33892256
HHPAA sulfateOCC(=O)NC1=CC=CC=C1OS(O)(=O)=O2308.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
HHPAA sulfate,1TMS,isomer #1C[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O2222.7Semi standard non polar33892256
HHPAA sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1NC(=O)CO2216.0Semi standard non polar33892256
HHPAA sulfate,1TMS,isomer #3C[Si](C)(C)N(C(=O)CO)C1=CC=CC=C1OS(=O)(=O)O2136.5Semi standard non polar33892256
HHPAA sulfate,2TMS,isomer #1C[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2246.4Semi standard non polar33892256
HHPAA sulfate,2TMS,isomer #1C[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2267.2Standard non polar33892256
HHPAA sulfate,2TMS,isomer #1C[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C3163.4Standard polar33892256
HHPAA sulfate,2TMS,isomer #2C[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C2151.3Semi standard non polar33892256
HHPAA sulfate,2TMS,isomer #2C[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C2310.8Standard non polar33892256
HHPAA sulfate,2TMS,isomer #2C[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C3012.4Standard polar33892256
HHPAA sulfate,2TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N(C(=O)CO)[Si](C)(C)C2098.7Semi standard non polar33892256
HHPAA sulfate,2TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N(C(=O)CO)[Si](C)(C)C2260.1Standard non polar33892256
HHPAA sulfate,2TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N(C(=O)CO)[Si](C)(C)C3062.0Standard polar33892256
HHPAA sulfate,3TMS,isomer #1C[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C2151.6Semi standard non polar33892256
HHPAA sulfate,3TMS,isomer #1C[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C2386.7Standard non polar33892256
HHPAA sulfate,3TMS,isomer #1C[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C2805.0Standard polar33892256
HHPAA sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O2500.1Semi standard non polar33892256
HHPAA sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1NC(=O)CO2467.9Semi standard non polar33892256
HHPAA sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)CO)C1=CC=CC=C1OS(=O)(=O)O2375.2Semi standard non polar33892256
HHPAA sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2732.8Semi standard non polar33892256
HHPAA sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2788.6Standard non polar33892256
HHPAA sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3223.1Standard polar33892256
HHPAA sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2589.5Semi standard non polar33892256
HHPAA sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2797.6Standard non polar33892256
HHPAA sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C3118.9Standard polar33892256
HHPAA sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N(C(=O)CO)[Si](C)(C)C(C)(C)C2556.8Semi standard non polar33892256
HHPAA sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N(C(=O)CO)[Si](C)(C)C(C)(C)C2769.6Standard non polar33892256
HHPAA sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N(C(=O)CO)[Si](C)(C)C(C)(C)C3104.3Standard polar33892256
HHPAA sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.4Semi standard non polar33892256
HHPAA sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3162.6Standard non polar33892256
HHPAA sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)N(C1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3000.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - HHPAA sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - HHPAA 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 - HHPAA sulfate 10V, Positive-QTOFsplash10-0002-1390000000-525ba9b897ae782193792019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 20V, Positive-QTOFsplash10-0zgi-3930000000-4e73b487b7af80e3ceed2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 40V, Positive-QTOFsplash10-0560-9200000000-b65d6e611221a93ed0162019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 10V, Negative-QTOFsplash10-0002-1390000000-cee12e01dae55b6fe59b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 20V, Negative-QTOFsplash10-014s-1920000000-20358e5eb06f34922a512019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 40V, Negative-QTOFsplash10-0a4i-7900000000-94311e96ee88255392822019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 10V, Negative-QTOFsplash10-02ta-0090000000-7d6f7623ca6c7e1cf6bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 20V, Negative-QTOFsplash10-000j-3930000000-ff6d185b0dcb8187b4ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 40V, Negative-QTOFsplash10-0002-9100000000-a55139b5dd0958c1eabf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 10V, Positive-QTOFsplash10-0002-0790000000-51e4680956da7f0941de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 20V, Positive-QTOFsplash10-0rka-0930000000-02a802645e20e49d2c262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - HHPAA sulfate 40V, Positive-QTOFsplash10-0a4i-4900000000-fdf80e41f263fe159cef2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]