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Showing metabocard for 1-Aminoglucose (HMDB0243826)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:03:10 UTC
Update Date2021-09-26 22:51:08 UTC
HMDB IDHMDB0243826
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Aminoglucose
Description1-Aminoglucose belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on 1-Aminoglucose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-aminoglucose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Aminoglucose 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243826 (1-Aminoglucose)


  Mrv1652309102123032D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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 O   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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243826 (1-Aminoglucose)

HMDB0243826
     RDKit          3D
1-Aminoglucose
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.0902    2.1106    0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.1118   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.5030    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.5299    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0047   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.0055   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -0.7506   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -1.6788   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -1.3223    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -1.9622    1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.2162    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.5678   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    2.6498   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.7188    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    1.1077   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.3439    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    1.9276   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    1.2162   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.0511    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.4922   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -2.4456   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -2.1204   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -2.8649    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -0.1487    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -0.7109   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0243826 (1-Aminoglucose)


  Mrv1652309102123032D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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 O   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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243826

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2

> <INCHI_KEY>
WCWOEQFAYSXBRK-UHFFFAOYSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.172

> <EXACT_MASS>
179.079372523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.740207424733036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.344299061845383

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.457829561022866

> <JCHEM_PKA_STRONGEST_BASIC>
7.392510524441149

> <JCHEM_POLAR_SURFACE_AREA>
116.17000000000002

> <JCHEM_REFRACTIVITY>
37.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243826 (1-Aminoglucose)

HMDB0243826
     RDKit          3D
1-Aminoglucose
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.0902    2.1106    0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.1118   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    1.5030    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.5299    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0047   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.0055   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -0.7506   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -1.6788   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -1.3223    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -1.9622    1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.2162    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.5678   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    2.6498   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.7188    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904    1.1077   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.3439    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    1.9276   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    1.2162   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.0511    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.4922   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -2.4456   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -2.1204   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -2.8649    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -0.1487    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -0.7109   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0243826 (1-Aminoglucose)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0243826 (1-Aminoglucose)

COMPND    HMDB0243826
HETATM    1  N1  UNL     1      -2.090   2.111   0.548  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.177   1.112  -0.029  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.096   1.503   0.287  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.051   0.530   0.225  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.290   1.005  -0.530  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.241   0.006  -0.579  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.594  -0.751  -0.421  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.614  -1.679  -0.384  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.620  -1.322   0.253  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.248  -1.962   1.457  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.584  -0.216   0.525  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.801  -0.568  -0.103  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.587   2.650  -0.161  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.664   1.719   1.305  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.390   1.108  -1.113  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.408   0.344   1.277  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.697   1.928  -0.117  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.989   1.216  -1.594  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.792   0.051   0.258  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.309  -0.492  -1.471  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.350  -2.446  -0.979  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.030  -2.120  -0.413  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.073  -2.865   1.213  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.764  -0.149   1.613  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.549  -0.711  -1.068  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   11   15
CONECT    3    4
CONECT    4    5    7   16
CONECT    5    6   17   18
CONECT    6   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   24
CONECT   12   25
END
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SMILES for HMDB0243826 (1-Aminoglucose)

NC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0243826 (1-Aminoglucose)

InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H13NO5
Average Molecular Weight179.172
Monoisotopic Molecular Weight179.079372523
IUPAC Name2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
NC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2
InChI KeyWCWOEQFAYSXBRK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Secondary alcohol
  • Hemiaminal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organonitrogen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.7ALOGPS
logP-3ChemAxon
logS0.49ALOGPS
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)7.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area116.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.58 m³·mol⁻¹ChemAxon
Polarizability16.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.99530932474
DeepCCS[M-H]-140.27730932474
DeepCCS[M-2H]-177.02130932474
DeepCCS[M+Na]+152.28330932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-AminoglucoseNC1OC(CO)C(O)C(O)C1O3199.1Standard polar33892256
1-AminoglucoseNC1OC(CO)C(O)C(O)C1O1846.5Standard non polar33892256
1-AminoglucoseNC1OC(CO)C(O)C(O)C1O1717.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Aminoglucose,5TMS,isomer #1C[Si](C)(C)NC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1939.8Semi standard non polar33892256
1-Aminoglucose,5TMS,isomer #1C[Si](C)(C)NC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2030.5Standard non polar33892256
1-Aminoglucose,5TMS,isomer #1C[Si](C)(C)NC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1931.0Standard polar33892256
1-Aminoglucose,5TMS,isomer #2C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2074.2Semi standard non polar33892256
1-Aminoglucose,5TMS,isomer #2C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2122.9Standard non polar33892256
1-Aminoglucose,5TMS,isomer #2C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2101.2Standard polar33892256
1-Aminoglucose,5TMS,isomer #3C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2071.6Semi standard non polar33892256
1-Aminoglucose,5TMS,isomer #3C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2148.3Standard non polar33892256
1-Aminoglucose,5TMS,isomer #3C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2129.7Standard polar33892256
1-Aminoglucose,5TMS,isomer #4C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2082.9Semi standard non polar33892256
1-Aminoglucose,5TMS,isomer #4C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2098.2Standard non polar33892256
1-Aminoglucose,5TMS,isomer #4C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2093.6Standard polar33892256
1-Aminoglucose,5TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2067.7Semi standard non polar33892256
1-Aminoglucose,5TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2073.9Standard non polar33892256
1-Aminoglucose,5TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2048.0Standard polar33892256
1-Aminoglucose,6TMS,isomer #1C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2149.8Semi standard non polar33892256
1-Aminoglucose,6TMS,isomer #1C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2132.6Standard non polar33892256
1-Aminoglucose,6TMS,isomer #1C[Si](C)(C)OCC1OC(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1947.7Standard polar33892256
1-Aminoglucose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1OC(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)C1O[Si](C)(C)C(C)(C)C2947.1Semi standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1OC(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)C1O[Si](C)(C)C(C)(C)C2929.3Standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1OC(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)C1O[Si](C)(C)C(C)(C)C2523.3Standard polar33892256
1-Aminoglucose,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[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)C1O3119.8Semi standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[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)C1O3023.8Standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[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)C1O2598.0Standard polar33892256
1-Aminoglucose,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3126.8Semi standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3071.9Standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2615.1Standard polar33892256
1-Aminoglucose,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3131.1Semi standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3019.2Standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2590.1Standard polar33892256
1-Aminoglucose,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3112.1Semi standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2967.8Standard non polar33892256
1-Aminoglucose,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2558.3Standard polar33892256
1-Aminoglucose,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[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)C1O[Si](C)(C)C(C)(C)C3382.7Semi standard non polar33892256
1-Aminoglucose,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[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)C1O[Si](C)(C)C(C)(C)C3171.6Standard non polar33892256
1-Aminoglucose,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N([Si](C)(C)C(C)(C)C)[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)C1O[Si](C)(C)C(C)(C)C2609.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ea-9600000000-b22690800d120b9e4dd02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoglucose GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoglucose 10V, Positive-QTOFsplash10-01po-0900000000-eea296403dc36e13e68b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoglucose 20V, Positive-QTOFsplash10-01pw-9500000000-a029f89c0d33782262472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoglucose 40V, Positive-QTOFsplash10-01oy-9000000000-7a52f1c84374f78835242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoglucose 10V, Negative-QTOFsplash10-0a6r-9700000000-63a2500289dab4c28a832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoglucose 20V, Negative-QTOFsplash10-0a4l-9200000000-da88315296e30af864bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoglucose 40V, Negative-QTOFsplash10-052f-9000000000-965df96f43b97b4c82dc2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID200656
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound230388
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. 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 ]