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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:33:51 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029965

Secondary Accession Numbers

HMDB29965

Metabolite Identification

Common Name

Methyl beta-D-glucopyranoside

Description

Methyl beta-D-glucopyranoside, also known as Beta-methyl-D-glucoside or methyl hexopyranoside, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review a significant number of articles have been published on Methyl beta-D-glucopyranoside.

Structure

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


  Mrv1652307191923592D          

 13 13  0  0  0  0            999 V2000
 9984.9675 9984.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.1098 9984.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9676 9983.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5393 9982.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.1101 9983.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.2533 9984.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.2533 9983.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9983.5388 9983.0298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9982.8244 9983.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.8243 9984.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9983.5388 9984.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9674 9985.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.3964 9984.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 11  1  0  0  0  0
  6  1  1  1  0  0  0
 10  2  1  1  0  0  0
  9  5  1  6  0  0  0
  8  4  1  1  0  0  0
  7  3  1  6  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029965

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
HOVAGTYPODGVJG-XUUWZHRGSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.29565252029707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl β-d-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  O   UNK     0    8638.6068638.069   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8633.2728638.071   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8638.6068634.989   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8635.9408633.450   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8633.2728634.990   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8637.2738637.299   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8637.2738635.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8635.9398634.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8634.6068635.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8634.6058637.299   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8635.9398638.069   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8638.6068639.609   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8631.9408637.303   0.000  0.00  0.00           O+0
CONECT    1    6   12                                                       
CONECT    2   10   13                                                       
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    9                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8    3                                                  
CONECT    8    7    9    4                                                  
CONECT    9    8   10    5                                                  
CONECT   10    9   11    2                                                  
CONECT   11    6   10                                                       
CONECT   12    1                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0029965
HETATM    1  C1  UNL     1       3.008   1.619  -0.675  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.520   0.621   0.165  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.179   0.338  -0.077  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.376   0.627   1.019  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.943   0.534   0.608  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.909   1.176   1.561  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.887   0.631   2.823  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.248  -0.900   0.324  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.584  -1.186   0.200  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.453  -1.283  -0.924  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.718  -2.589  -1.311  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.005  -1.077  -0.573  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.805  -1.203  -1.717  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.465   2.579  -0.565  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.052   1.830  -0.318  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.106   1.278  -1.715  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.855   1.010  -0.903  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.015   1.097  -0.357  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.922   1.087   1.102  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.696   2.257   1.619  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.297   1.302   3.443  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.848  -1.511   1.163  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.054  -0.720  -0.511  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.724  -0.545  -1.698  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.899  -3.191  -0.571  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.301  -1.823   0.177  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.525  -1.961  -2.290  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   12   17
CONECT    4    5
CONECT    5    6    8   18
CONECT    6    7   19   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-O-Methyl-beta-D-glucopyranoside	ChEBI
beta-D-Methylglucopyranoside	ChEBI
Beta-Methyl-D-glucoside	ChEBI
beta-Methylglucoside	ChEBI
Methyl beta-D-glucoside	ChEBI
Methyl hexopyranoside	ChEBI
1-O-Methyl-b-D-glucopyranoside	Generator
1-O-Methyl-β-D-glucopyranoside	Generator
b-D-Methylglucopyranoside	Generator
Β-D-methylglucopyranoside	Generator
b-Methyl-D-glucoside	Generator
Β-methyl-D-glucoside	Generator
b-Methylglucoside	Generator
Β-methylglucoside	Generator
Methyl b-D-glucoside	Generator
Methyl β-D-glucoside	Generator
Methyl b-D-glucopyranoside	Generator
Methyl β-D-glucopyranoside	Generator
Methyl D-glucopyranoside	HMDB
Methyl D-glucoside	HMDB
Methylglucoside	HMDB
Methylglucoside, (beta-D)-isomer	HMDB
1-O-Methylglucose	HMDB
D-Glucoside, methyl	HMDB
Methyl glucose	HMDB
Methyl-D-glucoside	HMDB

Chemical Formula

C₇H₁₄O₆

Average Molecular Weight

194.1825

Monoisotopic Molecular Weight

194.07903818

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

Traditional Name

methyl β-d-glucoside

CAS Registry Number

709-50-2

SMILES

CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1

InChI Key

HOVAGTYPODGVJG-XUUWZHRGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:320055 )
methyl D-glucoside (CHEBI:320055 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108 - 110 °C	Not Available
Boiling Point	389.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-2.690 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	862 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.3	ChemAxon
logS	0.65	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.67 m³·mol⁻¹	ChemAxon
Polarizability	18.3 Å³	ChemAxon
Number of Rings	1	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]+	145.575	30932474
DeepCCS	[M-H]-	143.179	30932474
DeepCCS	[M-2H]-	177.849	30932474
DeepCCS	[M+Na]+	152.172	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl beta-D-glucopyranoside	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3250.0	Standard polar	33892256
Methyl beta-D-glucopyranoside	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1850.0	Standard non polar	33892256
Methyl beta-D-glucopyranoside	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1665.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl beta-D-glucopyranoside,1TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1612.0	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,1TMS,isomer #2	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1589.2	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,1TMS,isomer #3	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1597.6	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,1TMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1584.3	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1671.8	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1682.7	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1663.2	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1679.2	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TMS,isomer #5	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1682.9	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TMS,isomer #6	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1679.5	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1763.9	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1777.8	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1765.9	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1750.6	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,4TMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1836.5	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,1TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1866.7	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,1TBDMS,isomer #2	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	1861.1	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,1TBDMS,isomer #3	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	1868.3	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,1TBDMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	1865.7	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2148.3	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TBDMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2156.6	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TBDMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2151.4	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TBDMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2144.1	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TBDMS,isomer #5	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2145.9	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,2TBDMS,isomer #6	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2143.5	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2401.3	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TBDMS,isomer #2	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2412.1	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TBDMS,isomer #3	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2399.6	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,3TBDMS,isomer #4	CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2389.7	Semi standard non polar	33892256
Methyl beta-D-glucopyranoside,4TBDMS,isomer #1	CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2644.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdi-8900000000-92619c7d67bf338cb44a	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Methyl beta-D-glucopyranoside 10V, Positive-QTOF	splash10-002b-0900000000-80684999a3f416746a4d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 20V, Positive-QTOF	splash10-004j-3900000000-1032edc90a7c53a1f1df	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0btd-9200000000-f1822159831fae8d9a02	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0006-2900000000-28d99d64c5ca71550794	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 20V, Negative-QTOF	splash10-01xx-5900000000-2f963b33d61cd4e807bc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0596-9100000000-5d4f1d49bbc77216c482	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0006-0900000000-832a76b602cb722f8148	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0006-9800000000-6ad6676136d15c5d0db0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0a4l-9000000000-4ecabaa42d0707be8665	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0002-0900000000-f1e4c433e9e94d186495	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0002-9700000000-cea53a2907aeaf04b07f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0bvm-9000000000-eb5f8214b1db77860e5d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01642

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

392933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

445238

PDB ID

Not Available

ChEBI ID

320055

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1511681

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Mannose-binding protein C

General function:: Involved in binding
Specific function:: Calcium-dependent lectin involved in innate immune defense. Binds mannose, fucose and N-acetylglucosamine on different microorganisms and activates the lectin complement pathway. Binds to late apoptotic cells, as well as to apoptotic blebs and to necrotic cells, but not to early apoptotic cells, facilitating their uptake by macrophages. May bind DNA
Gene Name:: MBL2
Uniprot ID:: P11226
Molecular weight:: 26143.3

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Showing metabocard for Methyl beta-D-glucopyranoside (HMDB0029965)

MOL for HMDB0029965 (Methyl beta-D-glucopyranoside)

3D MOL for HMDB0029965 (Methyl beta-D-glucopyranoside)

3D SDF for HMDB0029965 (Methyl beta-D-glucopyranoside)

3D-SDF for HMDB0029965 (Methyl beta-D-glucopyranoside)

PDB for HMDB0029965 (Methyl beta-D-glucopyranoside)

3D PDB for HMDB0029965 (Methyl beta-D-glucopyranoside)

SMILES for HMDB0029965 (Methyl beta-D-glucopyranoside)

INCHI for HMDB0029965 (Methyl beta-D-glucopyranoside)

Structure for HMDB0029965 (Methyl beta-D-glucopyranoside)

3D Structure for HMDB0029965 (Methyl beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References