Hmdb loader

Showing metabocard for Thioglucose (HMDB0259013)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:54:49 UTC
Update Date2021-09-26 23:16:17 UTC
HMDB IDHMDB0259013
Secondary Accession NumbersNone
Metabolite Identification
Common NameThioglucose
DescriptionThioglucose belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review a significant number of articles have been published on Thioglucose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thioglucose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thioglucose 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259013 (Thioglucose)


  Mrv1652309112122552D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259013 (Thioglucose)

HMDB0259013
     RDKit          3D
Thioglucose
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.7255    1.5210   -0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.1703   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.1818    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.5195    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    0.2317   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.4995   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.0444    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.3768    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.4513    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.7846   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.3653   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    0.0794   -1.5840 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    1.9266   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.0254    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -0.4840   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.4216    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -1.9806    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    1.2917   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -1.3025   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.5292    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.9340    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.3310    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    2.2424    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -1.2670   -1.2873 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 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
M  END
Download

3D SDF for HMDB0259013 (Thioglucose)


  Mrv1652309112122552D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259013

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-11H,1H2

> <INCHI_KEY>
ABXYOVCSAGTJAC-UHFFFAOYSA-N

> <FORMULA>
C6H12O5S

> <MOLECULAR_WEIGHT>
196.22

> <EXACT_MASS>
196.04054466

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.17020103093336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanethial

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.2376089776666666

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.418524852962648

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.5742513912382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742190073010475

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
45.398399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxyhexanethial

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259013 (Thioglucose)

HMDB0259013
     RDKit          3D
Thioglucose
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.7255    1.5210   -0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.1703   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.1818    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.5195    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    0.2317   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.4995   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.0444    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.3768    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.4513    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.7846   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -0.3653   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    0.0794   -1.5840 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    1.9266   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.0254    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -0.4840   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.4216    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -1.9806    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    1.2917   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -1.3025   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.5292    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.9340    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.3310    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    2.2424    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -1.2670   -1.2873 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 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
M  END
Download

PDB for HMDB0259013 (Thioglucose)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0259013 (Thioglucose)

COMPND    HMDB0259013
HETATM    1  O1  UNL     1      -2.726   1.521  -0.714  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.702   0.170  -0.426  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.487  -0.182   0.410  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.429  -1.520   0.717  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.201   0.232  -0.271  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.011  -0.499  -1.452  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.931  -0.044   0.697  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.986  -1.377   1.014  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.255   0.451   0.177  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.231   1.785  -0.150  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.776  -0.365  -0.940  1.00  0.00           C  
HETATM   12  S1  UNL     1       3.966   0.079  -1.584  1.00  0.00           S  
HETATM   13  H1  UNL     1      -3.612   1.927  -0.538  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.590  -0.025   0.240  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.820  -0.484  -1.300  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.568   0.422   1.344  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.281  -1.981   0.486  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.236   1.292  -0.567  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.572  -1.303  -1.472  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.711   0.529   1.621  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.006  -1.934   0.206  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.985   0.331   1.023  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.076   2.242   0.097  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.311  -1.267  -1.287  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6    7   18
CONECT    6   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   12   24
END
Download

SMILES for HMDB0259013 (Thioglucose)

OCC(O)C(O)C(O)C(O)C=S
Download

INCHI for HMDB0259013 (Thioglucose)

InChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-11H,1H2
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H12O5S
Average Molecular Weight196.22
Monoisotopic Molecular Weight196.04054466
IUPAC Name2,3,4,5,6-pentahydroxyhexanethial
Traditional Name2,3,4,5,6-pentahydroxyhexanethial
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(O)C(O)C=S
InChI Identifier
InChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-11H,1H2
InChI KeyABXYOVCSAGTJAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Secondary alcohol
  • 1,2-diol
  • Thioaldehyde
  • Polyol
  • Hydrocarbon derivative
  • Thiocarbonyl group
  • Primary alcohol
  • Organosulfur compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.2ALOGPS
logP-2.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)12.57ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.4 m³·mol⁻¹ChemAxon
Polarizability18.17 ųChemAxon
Number of Rings0ChemAxon
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]+137.97530932474
DeepCCS[M-H]-134.9130932474
DeepCCS[M-2H]-171.77630932474
DeepCCS[M+Na]+147.07430932474
AllCCS[M+H]+144.732859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+148.132859911
AllCCS[M+Na]+149.132859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.45 minutes32390414
Predicted by Siyang on May 30, 202210.0057 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.67 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid676.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid320.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid301.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid233.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)662.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid602.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid840.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid195.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate705.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA394.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water345.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThioglucoseOCC(O)C(O)C(O)C(O)C=S3867.8Standard polar33892256
ThioglucoseOCC(O)C(O)C(O)C(O)C=S1905.2Standard non polar33892256
ThioglucoseOCC(O)C(O)C(O)C(O)C=S1816.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-9500000000-4bb5c13b7da8756916712021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thioglucose GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID10739413
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15742866
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 ]