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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:12:53 UTC

Update Date

2021-09-26 22:55:04 UTC

HMDB ID

HMDB0246178

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Aminophenylmannoside

Description

4-Aminophenylmannoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 4-Aminophenylmannoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminophenylmannoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminophenylmannoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246178
     RDKit          3D
4-Aminophenylmannoside
 36 37  0  0  0  0  0  0  0  0999 V2000
    5.7432   -1.0395    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -0.8396    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -1.3645   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.1234   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.3539    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -0.1456    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.5805    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.1469    1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.7136    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.5349    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.7851    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.3423   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.2997   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.0465   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    1.8355   -1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.6914    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.6548   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    0.1652    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.0607    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.3608   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -1.8488    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -1.9624   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.5713   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    1.0472    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -1.8326    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -1.0268    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962   -1.0750    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    1.1886    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.4335   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.1932   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.9778   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    2.7608   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    2.1920    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    2.1919   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    0.7794    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    0.3722    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 16  7  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

  Mrv1652309112101132D          

 19 20  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246178

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2

> <INCHI_KEY>
MIAKOEWBCMPCQR-UHFFFAOYSA-N

> <FORMULA>
C12H17NO6

> <MOLECULAR_WEIGHT>
271.269

> <EXACT_MASS>
271.105587271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.441566621687333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.4273135529999994

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091450620052

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2001417763343

> <JCHEM_PKA_STRONGEST_BASIC>
4.742512745629462

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
64.8837

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucopyranoside,4-aminophenyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246178
     RDKit          3D
4-Aminophenylmannoside
 36 37  0  0  0  0  0  0  0  0999 V2000
    5.7432   -1.0395    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -0.8396    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -1.3645   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.1234   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.3539    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -0.1456    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.5805    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.1469    1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.7136    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.5349    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.7851    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.3423   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.2997   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.0465   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    1.8355   -1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.6914    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.6548   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    0.1652    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.0607    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.3608   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -1.8488    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -1.9624   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.5713   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    1.0472    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -1.8326    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -1.0268    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962   -1.0750    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    1.1886    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.4335   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.1932   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.9778   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    2.7608   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    2.1920    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    2.1919   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    0.7794    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    0.3722    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 16  7  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   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  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   11                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0246178
HETATM    1  N1  UNL     1       5.743  -1.039   0.305  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.342  -0.840   0.217  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.556  -1.364  -0.777  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.187  -1.123  -0.794  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.595  -0.354   0.186  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.252  -0.146   0.127  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.565   0.581   0.980  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.610  -0.147   1.533  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.455  -0.714   0.628  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.927  -0.535   1.025  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.289   0.785   1.124  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.254  -0.342  -0.797  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.474  -1.300  -1.491  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.782   1.046  -1.060  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.744   1.835  -1.691  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.216   1.691   0.161  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.279   2.655  -0.205  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.402   0.165   1.177  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.763  -0.061   1.215  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.430  -0.361  -0.137  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.189  -1.849   0.798  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.020  -1.962  -1.538  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.636  -1.571  -1.610  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.022   1.047   1.821  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.297  -1.833   0.695  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.593  -1.027   0.292  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.096  -1.075   1.999  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.647   1.189   0.311  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.266  -0.434  -1.298  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.818  -2.193  -1.275  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.935   0.978  -1.805  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.598   2.761  -1.376  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.951   2.192   0.807  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.375   2.192  -0.809  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.987   0.779   1.975  1.00  0.00           H  
HETATM   36  H17 UNL     1       4.343   0.372   2.017  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3   19
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   18
CONECT    6    7
CONECT    7    8   16   24
CONECT    8    9
CONECT    9   10   12   25
CONECT   10   11   26   27
CONECT   11   28
CONECT   12   13   14   29
CONECT   13   30
CONECT   14   15   16   31
CONECT   15   32
CONECT   16   17   33
CONECT   17   34
CONECT   18   19   19   35
CONECT   19   36
END

HMDB0246178
     RDKit          3D
4-Aminophenylmannoside
 36 37  0  0  0  0  0  0  0  0999 V2000
    5.7432   -1.0395    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -0.8396    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -1.3645   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.1234   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.3539    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -0.1456    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.5805    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.1469    1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.7136    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.5349    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.7851    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.3423   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.2997   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.0465   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    1.8355   -1.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.6914    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.6548   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    0.1652    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.0607    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.3608   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1890   -1.8488    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -1.9624   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.5713   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    1.0472    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -1.8326    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -1.0268    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962   -1.0750    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    1.1886    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.4335   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.1932   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.9778   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    2.7608   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    2.1920    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    2.1919   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    0.7794    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    0.3722    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 16  7  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇NO₆

Average Molecular Weight

271.269

Monoisotopic Molecular Weight

271.105587271

IUPAC Name

2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

glucopyranoside,4-aminophenyl

CAS Registry Number

Not Available

SMILES

NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2

InChI Key

MIAKOEWBCMPCQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Aniline or substituted anilines
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Primary amine
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-1.2	ALOGPS
logP	-1.4	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	4.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	125.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.88 m³·mol⁻¹	ChemAxon
Polarizability	26.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.044	30932474
DeepCCS	[M-H]-	160.686	30932474
DeepCCS	[M-2H]-	193.573	30932474
DeepCCS	[M+Na]+	169.137	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.8	32859911
AllCCS	[M+Na]+	168.8	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	161.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Aminophenylmannoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O	2633.6	Semi standard non polar	33892256
4-Aminophenylmannoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O	2377.5	Standard non polar	33892256
4-Aminophenylmannoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O	4266.6	Standard polar	33892256
4-Aminophenylmannoside,1TMS,isomer #5	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	2880.7	Semi standard non polar	33892256
4-Aminophenylmannoside,1TMS,isomer #5	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	2483.8	Standard non polar	33892256
4-Aminophenylmannoside,1TMS,isomer #5	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4307.7	Standard polar	33892256
4-Aminophenylmannoside,2TMS,isomer #10	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2801.7	Semi standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #10	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2519.4	Standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #10	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3683.4	Standard polar	33892256
4-Aminophenylmannoside,2TMS,isomer #11	C[Si](C)(C)N(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)[Si](C)(C)C	2877.7	Semi standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #11	C[Si](C)(C)N(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)[Si](C)(C)C	2693.0	Standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #11	C[Si](C)(C)N(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)[Si](C)(C)C	3899.2	Standard polar	33892256
4-Aminophenylmannoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C)C1O	2665.7	Semi standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C)C1O	2487.6	Standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C)C1O	3724.7	Standard polar	33892256
4-Aminophenylmannoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O[Si](C)(C)C	2672.6	Semi standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O[Si](C)(C)C	2487.3	Standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O[Si](C)(C)C	3748.5	Standard polar	33892256
4-Aminophenylmannoside,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	2842.6	Semi standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	2567.6	Standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	3745.7	Standard polar	33892256
4-Aminophenylmannoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O)C1O[Si](C)(C)C	2642.9	Semi standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O)C1O[Si](C)(C)C	2406.6	Standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O)C1O[Si](C)(C)C	3614.8	Standard polar	33892256
4-Aminophenylmannoside,2TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	2644.0	Semi standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	2421.7	Standard non polar	33892256
4-Aminophenylmannoside,2TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3659.7	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2794.3	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2539.7	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3286.5	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C1O	2791.3	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C1O	2680.4	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C1O	3419.2	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2678.3	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2505.2	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3428.0	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2813.4	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2602.7	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3363.2	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2668.6	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2474.0	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3354.2	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2822.9	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2591.4	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3338.0	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2663.5	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2424.6	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3306.5	Standard polar	33892256
4-Aminophenylmannoside,3TMS,isomer #9	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2794.9	Semi standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #9	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2558.6	Standard non polar	33892256
4-Aminophenylmannoside,3TMS,isomer #9	C[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3333.7	Standard polar	33892256
4-Aminophenylmannoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2711.3	Semi standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2469.9	Standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3125.1	Standard polar	33892256
4-Aminophenylmannoside,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2796.4	Semi standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2595.7	Standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3084.1	Standard polar	33892256
4-Aminophenylmannoside,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2806.6	Semi standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2626.3	Standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3098.2	Standard polar	33892256
4-Aminophenylmannoside,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2792.2	Semi standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2582.3	Standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3055.6	Standard polar	33892256
4-Aminophenylmannoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	2751.3	Semi standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	2721.6	Standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3187.0	Standard polar	33892256
4-Aminophenylmannoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	2746.6	Semi standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	2712.2	Standard non polar	33892256
4-Aminophenylmannoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3147.2	Standard polar	33892256
4-Aminophenylmannoside,5TMS,isomer #1	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2800.0	Semi standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #1	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2563.6	Standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #1	C[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2790.6	Standard polar	33892256
4-Aminophenylmannoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2778.0	Semi standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2672.0	Standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2911.3	Standard polar	33892256
4-Aminophenylmannoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2797.8	Semi standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2703.2	Standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2927.2	Standard polar	33892256
4-Aminophenylmannoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2782.8	Semi standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2656.5	Standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2884.5	Standard polar	33892256
4-Aminophenylmannoside,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2738.3	Semi standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2610.0	Standard non polar	33892256
4-Aminophenylmannoside,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2837.8	Standard polar	33892256
4-Aminophenylmannoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2834.1	Semi standard non polar	33892256
4-Aminophenylmannoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2601.3	Standard non polar	33892256
4-Aminophenylmannoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2673.8	Standard polar	33892256
4-Aminophenylmannoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O	2937.3	Semi standard non polar	33892256
4-Aminophenylmannoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O	2727.0	Standard non polar	33892256
4-Aminophenylmannoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O	4341.0	Standard polar	33892256
4-Aminophenylmannoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3116.8	Semi standard non polar	33892256
4-Aminophenylmannoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	2725.2	Standard non polar	33892256
4-Aminophenylmannoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4183.9	Standard polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3284.6	Semi standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	2979.9	Standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3723.0	Standard polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	3305.0	Semi standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	3099.0	Standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	3786.2	Standard polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3143.9	Semi standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2946.6	Standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3779.2	Standard polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3131.4	Semi standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	2892.8	Standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3719.9	Standard polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3127.4	Semi standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	2875.3	Standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3680.7	Standard polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3286.7	Semi standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	2962.8	Standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3697.4	Standard polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3136.9	Semi standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2889.7	Standard non polar	33892256
4-Aminophenylmannoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3714.2	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3347.4	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3106.3	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3538.5	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3457.2	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3156.4	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3483.8	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	3468.8	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	3278.3	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	3536.2	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3474.7	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3179.9	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3512.5	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C1O	3447.5	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C1O	3282.2	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C1O	3555.8	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O	3451.2	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O	3305.9	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O	3559.7	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3372.9	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3139.7	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3566.2	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3466.6	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3243.4	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3546.6	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3351.5	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3102.1	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3517.3	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3459.3	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3234.4	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3556.1	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3469.3	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3224.2	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3526.6	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3452.8	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3360.7	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3582.2	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3349.2	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3037.5	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3480.5	Standard polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3472.1	Semi standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3200.3	Standard non polar	33892256
4-Aminophenylmannoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3523.3	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3603.3	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3232.3	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3442.9	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3614.2	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3406.9	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3356.5	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3630.8	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3432.5	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3385.4	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3660.1	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3336.9	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3407.1	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3692.5	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3388.1	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3418.8	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3623.3	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3504.6	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3424.7	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3663.0	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3326.2	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3380.8	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3623.8	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3477.9	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3422.9	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3633.0	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3483.6	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3407.4	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3651.6	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3265.9	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3339.0	Standard polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3627.0	Semi standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3462.4	Standard non polar	33892256
4-Aminophenylmannoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3401.7	Standard polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3871.0	Semi standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3443.3	Standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3261.1	Standard polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3809.8	Semi standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3544.8	Standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3300.5	Standard polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3852.7	Semi standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3596.6	Standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3309.2	Standard polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3804.4	Semi standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3534.7	Standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3278.9	Standard polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3779.0	Semi standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3486.9	Standard non polar	33892256
4-Aminophenylmannoside,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3247.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r6r-9750000000-94fed533c9f3aade6669	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_3_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_4_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_4_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenylmannoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 4-Aminophenylmannoside 10V, Negative-QTOF	splash10-0a4i-0910000000-0d9862c8e4e20124cb68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenylmannoside 20V, Negative-QTOF	splash10-0ab9-2940000000-7dd7382e86a2e18449a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenylmannoside 40V, Negative-QTOF	splash10-0a4i-7900000000-827648862ba6d2a60053	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenylmannoside 10V, Positive-QTOF	splash10-03k9-0930000000-6724a04ae5c00bb9eb68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenylmannoside 20V, Positive-QTOF	splash10-0il0-3930000000-c7f006ece79cbef4bff9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenylmannoside 40V, Positive-QTOF	splash10-0006-9700000000-c4372e3ad4df528c3b0a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1685

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-Aminophenylmannoside (HMDB0246178)

MOL for HMDB0246178 (4-Aminophenylmannoside)

3D MOL for HMDB0246178 (4-Aminophenylmannoside)

3D SDF for HMDB0246178 (4-Aminophenylmannoside)

3D-SDF for HMDB0246178 (4-Aminophenylmannoside)

PDB for HMDB0246178 (4-Aminophenylmannoside)

3D PDB for HMDB0246178 (4-Aminophenylmannoside)

SMILES for HMDB0246178 (4-Aminophenylmannoside)

INCHI for HMDB0246178 (4-Aminophenylmannoside)

Structure for HMDB0246178 (4-Aminophenylmannoside)

3D Structure for HMDB0246178 (4-Aminophenylmannoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra