Hmdb loader

Showing metabocard for Aminocatechol N-acetate sulfate (HMDB0304932)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 23:10:35 UTC
Update Date2021-09-29 23:10:35 UTC
HMDB IDHMDB0304932
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminocatechol N-acetate sulfate
DescriptionAminocatechol N-acetate sulfate 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 significant number of articles have been published on Aminocatechol N-acetate sulfate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304932 (Aminocatechol N-acetate sulfate)


  Mrv1652309302101112D          

 16 16  0  0  0  0            999 V2000
    1.4289    3.3000    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
    1.4289    0.8250    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    2.4750    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
    0.0000   -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 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
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  4  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304932 (Aminocatechol N-acetate sulfate)

HMDB0304932
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.1559   -1.5644    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.5870    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    0.5411   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.7728    0.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    0.1092    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    1.4750    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    2.3368    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.7803   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    0.4079   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.1028   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772   -0.5025    0.3227 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9345   -1.9672    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.2813    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.0303   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.4462   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8158   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -2.0415    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -2.3993   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -1.0717    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.8650   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    1.8941    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    3.4038    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    2.4082   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.1020   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.1599   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15 16  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 14 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0304932 (Aminocatechol N-acetate sulfate)


  Mrv1652309302101112D          

 16 16  0  0  0  0            999 V2000
    1.4289    3.3000    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
    1.4289    0.8250    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    2.4750    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
    0.0000   -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 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
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  4  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304932

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=C(O)C(OS(O)(=O)=O)=CC=C1

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

> <INCHI_KEY>
RDMTZUKFIWMIKV-UHFFFAOYSA-N

> <FORMULA>
C8H9NO6S

> <MOLECULAR_WEIGHT>
247.22

> <EXACT_MASS>
247.015058188

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60065304130388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-hydroxy-3-(sulfooxy)phenyl]ethanimidic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
1.8055629849478274

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.7164263033423195

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4417379489364155

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3237117122753682

> <JCHEM_POLAR_SURFACE_AREA>
116.42

> <JCHEM_REFRACTIVITY>
55.6297

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-3-(sulfooxy)phenyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304932 (Aminocatechol N-acetate sulfate)

HMDB0304932
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.1559   -1.5644    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.5870    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    0.5411   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.7728    0.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    0.1092    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    1.4750    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    2.3368    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.7803   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    0.4079   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.1028   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772   -0.5025    0.3227 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9345   -1.9672    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.2813    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.0303   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.4462   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8158   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -2.0415    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -2.3993   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -1.0717    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.8650   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    1.8941    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    3.4038    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    2.4082   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.1020   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.1599   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15 16  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 14 24  1  0
 16 25  1  0
M  END
Download

PDB for HMDB0304932 (Aminocatechol N-acetate sulfate)

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   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  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    9   10                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    8   15                                                  
CONECT    8    6    7   11                                                  
CONECT    9    5    6                                                       
CONECT   10    5                                                            
CONECT   11    8                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    7   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0304932 (Aminocatechol N-acetate sulfate)

COMPND    HMDB0304932
HETATM    1  C1  UNL     1      -4.156  -1.564   0.570  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.109  -0.587   0.212  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.334   0.541  -0.561  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.906  -0.773   0.633  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.832   0.109   0.342  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.925   1.475   0.450  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.118   2.337   0.168  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.325   1.780  -0.247  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.419   0.408  -0.355  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.661  -0.103  -0.778  1.00  0.00           O  
HETATM   11  S1  UNL     1       3.877  -0.503   0.323  1.00  0.00           S  
HETATM   12  O3  UNL     1       3.935  -1.967   0.626  1.00  0.00           O  
HETATM   13  O4  UNL     1       3.600   0.281   1.596  1.00  0.00           O  
HETATM   14  O5  UNL     1       5.346   0.030  -0.302  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.373  -0.446  -0.072  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.540  -1.816  -0.203  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.973  -2.041   1.556  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.224  -2.399  -0.168  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.163  -1.072   0.669  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.651   0.865  -1.258  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.863   1.894   0.772  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.050   3.404   0.251  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.180   2.408  -0.482  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.275  -0.102  -1.298  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.436  -2.160  -0.507  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    4
CONECT    3   20
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   15   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   24
CONECT   15   16
CONECT   16   25
END
Download

SMILES for HMDB0304932 (Aminocatechol N-acetate sulfate)

CC(O)=NC1=C(O)C(OS(O)(=O)=O)=CC=C1
Download

INCHI for HMDB0304932 (Aminocatechol N-acetate sulfate)

InChI=1S/C8H9NO6S/c1-5(10)9-6-3-2-4-7(8(6)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Aminocatechol N-acetate sulphateGenerator
Aminocatechol N-acetic acid sulfuric acidGenerator
Aminocatechol N-acetic acid sulphuric acidGenerator
N-[2-Hydroxy-3-(sulfooxy)phenyl]ethanimidateHMDB
N-[2-Hydroxy-3-(sulphooxy)phenyl]ethanimidateHMDB
N-[2-Hydroxy-3-(sulphooxy)phenyl]ethanimidic acidHMDB
Chemical FormulaC8H9NO6S
Average Molecular Weight247.22
Monoisotopic Molecular Weight247.015058188
IUPAC NameN-[2-hydroxy-3-(sulfooxy)phenyl]ethanimidic acid
Traditional NameN-[2-hydroxy-3-(sulfooxy)phenyl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)=NC1=C(O)C(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C8H9NO6S/c1-5(10)9-6-3-2-4-7(8(6)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
InChI KeyRDMTZUKFIWMIKV-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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-0.95ALOGPS
logP1.81ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-0.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area116.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.63 m³·mol⁻¹ChemAxon
Polarizability21.6 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
AllCCS[M+H]+152.79732859911
AllCCS[M+H-H2O]+149.09832859911
AllCCS[M+Na]+157.22132859911
AllCCS[M+NH4]+156.23332859911
AllCCS[M-H]-146.59632859911
AllCCS[M+Na-2H]-146.9632859911
AllCCS[M+HCOO]-147.44632859911
DeepCCS[M+H]+150.98430932474
DeepCCS[M-H]-148.60430932474
DeepCCS[M-2H]-181.79730932474
DeepCCS[M+Na]+157.05530932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminocatechol N-acetate sulfate,1TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O)O[Si](C)(C)C2075.8Semi standard non polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O)O[Si](C)(C)C2149.5Standard non polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O)O[Si](C)(C)C3762.6Standard polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #2CC(O)=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C2116.7Semi standard non polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #2CC(O)=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C2152.7Standard non polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #2CC(O)=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C3633.2Standard polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O2184.5Semi standard non polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O2095.3Standard non polar33892256
Aminocatechol N-acetate sulfate,1TMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O3713.3Standard polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C)O[Si](C)(C)C2072.4Semi standard non polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C)O[Si](C)(C)C2291.9Standard non polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C)O[Si](C)(C)C3158.1Standard polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #2CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O)O[Si](C)(C)C2070.7Semi standard non polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #2CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O)O[Si](C)(C)C2251.9Standard non polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #2CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O)O[Si](C)(C)C3236.7Standard polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C2117.5Semi standard non polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C2212.7Standard non polar33892256
Aminocatechol N-acetate sulfate,2TMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C3183.1Standard polar33892256
Aminocatechol N-acetate sulfate,3TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C2125.5Semi standard non polar33892256
Aminocatechol N-acetate sulfate,3TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C2350.1Standard non polar33892256
Aminocatechol N-acetate sulfate,3TMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C)O[Si](C)(C)C2892.0Standard polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O)O[Si](C)(C)C(C)(C)C2332.4Semi standard non polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O)O[Si](C)(C)C(C)(C)C2388.2Standard non polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O)O[Si](C)(C)C(C)(C)C3712.7Standard polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #2CC(O)=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C2376.3Semi standard non polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #2CC(O)=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C2381.9Standard non polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #2CC(O)=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C3632.8Standard polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O2410.4Semi standard non polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O2363.7Standard non polar33892256
Aminocatechol N-acetate sulfate,1TBDMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O3663.9Standard polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2548.2Semi standard non polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2764.4Standard non polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3207.7Standard polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #2CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O)O[Si](C)(C)C(C)(C)C2537.4Semi standard non polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #2CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O)O[Si](C)(C)C(C)(C)C2773.8Standard non polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #2CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O)O[Si](C)(C)C(C)(C)C3240.7Standard polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2582.4Semi standard non polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2738.9Standard non polar33892256
Aminocatechol N-acetate sulfate,2TBDMS,isomer #3CC(O)=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3243.6Standard polar33892256
Aminocatechol N-acetate sulfate,3TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2771.0Semi standard non polar33892256
Aminocatechol N-acetate sulfate,3TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3110.3Standard non polar33892256
Aminocatechol N-acetate sulfate,3TBDMS,isomer #1CC(=NC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3080.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocatechol N-acetate sulfate 10V, Positive-QTOFsplash10-0zmj-0490000000-9e6d8c359b8da8ae70f02021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocatechol N-acetate sulfate 20V, Positive-QTOFsplash10-00di-0910000000-96fe07408b8333e5eb932021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocatechol N-acetate sulfate 40V, Positive-QTOFsplash10-00xr-6900000000-0cabd5ba8acdb26baf7b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocatechol N-acetate sulfate 10V, Negative-QTOFsplash10-0002-0090000000-fafa9eb79bd87e502d5b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocatechol N-acetate sulfate 20V, Negative-QTOFsplash10-0udi-1090000000-aa70bce50104b0b75b462021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminocatechol N-acetate sulfate 40V, Negative-QTOFsplash10-0002-9300000000-a180f2b7a1ed1b3362c72021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 Compound157010392
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. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]