MiMeDB: Showing metabocard for beta-D-allopyranose (MMDBc0054361)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:08:36 UTC

Update Date

2025-10-07 16:08:28 UTC

Metabolite ID

MMDBc0054361

Metabolite Identification

Common Name

beta-D-allopyranose

Description

beta-D-allopyranose is a carbohydrate belonging to the class of monosaccharides, specifically a pyranose form of D-allose. Its chemical structure features a six-membered ring containing five carbon atoms and one oxygen atom, with hydroxyl groups (-OH) attached to specific carbon atoms, which influences its reactivity and interactions. The compound has been studied for its potential biological roles, including its binding affinity to various targets; notably, drug enrichment analysis has identified AFF1 as a target for beta-D-allopyranose, alongside other compounds, with molecular docking studies confirming its strong binding potential (PMID:40823550 ). Additionally, computational studies using density functional theory (DFT) have explored the geometric conformations of beta-D-allopyranose, revealing insights into its structural properties and stability at the B3LYP/6-311++G** level of theory (PMID:17204259 ). These studies contribute to the understanding of beta-D-allopyranose's chemical behavior and its potential applications in drug design and metabolic pathways.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 09041212502D          

 17 17  0  0  0  0            999 V2000
    2.1434    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  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  1  0  0  0
  4 15  1  1  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054361

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-QZABAPFNSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.04287684017429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-allose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    3   12   13                                             
CONECT    3    2    4    8   14                                             
CONECT    4    3    5    9   15                                             
CONECT    5    4    6   10   16                                             
CONECT    6    5   11   12   17                                             
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    2    6                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Synonyms

Value	Source
beta-D-Allopyranose	ChEBI
D-ALLOPYRANOSE	ChEBI
b-D-Allopyranose	Generator
Β-D-allopyranose	Generator
b-D-Allose	Generator
Β-D-allose	Generator

Molecular Formula

C₆H₁₂O₆

Average Mass

180.1559

Monoisotopic Mass

180.063388116

IUPAC Name

(2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Traditional Name

β-D-allose

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

InChI Key

WQZGKKKJIJFFOK-QZABAPFNSA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-allopyranose (CHEBI:40656 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	782 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.9	ChemAxon
logS	0.64	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.92 m³·mol⁻¹	ChemAxon
Polarizability	16.04 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (5 TMS)	splash10-0udl-1970000000-1bbf66b2b2958384aaa3	2014-06-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir9-6900000000-7e6d36d184754c7bc651	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-004i-6122690000-eaf6f7adf34ccd0c667b	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-b0bc47623e7b2ca31c02	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ea-3900000000-648e1637af29cf2a3518	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9200000000-9e6f46a1cbf52d6e347a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-a4ec4f0b1e29e360a952	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-6900000000-7b3ea9c64ecc8d4ac867	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-ec2bf4918640a0a36398	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	452.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	302.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	43.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	226.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	293.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-24	309.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	634.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	703.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	803.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	165.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	366.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	183.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	33.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	323.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	650.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	76.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	260.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	785.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	577.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	beta-D-allopyranose_TMS_1	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	standard non polar	2025-10-24	1736.85
Gas Chromatography	beta-D-allopyranose_TMS_2	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1653.12
Gas Chromatography	beta-D-allopyranose_TMS_3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO	standard non polar	2025-10-24	2121.77
Gas Chromatography	beta-D-allopyranose_TMS_4	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	standard non polar	2025-10-24	1743.72
Gas Chromatography	beta-D-allopyranose_TMS_5	C[Si](C)(C)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	standard non polar	2025-10-24	2018.19
Gas Chromatography	beta-D-allopyranose_TMS_6	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2066.71
Gas Chromatography	beta-D-allopyranose_TMS_7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)O[C@@H]1CO	standard non polar	2025-10-24	1950.29
Gas Chromatography	beta-D-allopyranose_TMS_8	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2242.25
Gas Chromatography	beta-D-allopyranose_TMS_9	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2116.2
Gas Chromatography	beta-D-allopyranose_TMS_10	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2336.94
Gas Chromatography	beta-D-allopyranose_TMS_11	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2052.64
Gas Chromatography	beta-D-allopyranose_TMS_12	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1971.88
Gas Chromatography	beta-D-allopyranose_TMS_13	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2492.62
Gas Chromatography	beta-D-allopyranose_TMS_14	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1579.56
Gas Chromatography	beta-D-allopyranose_TMS_15	C[Si](C)(C)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1900.13
Gas Chromatography	beta-D-allopyranose_TMS_16	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1812.91
Gas Chromatography	beta-D-allopyranose_TMS_17	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1477.84
Gas Chromatography	beta-D-allopyranose_TMS_18	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1749.35
Gas Chromatography	beta-D-allopyranose_TMS_19	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2375.99
Gas Chromatography	beta-D-allopyranose_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2254.94
Gas Chromatography	beta-D-allopyranose_TMS_21	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1821.97
Gas Chromatography	beta-D-allopyranose_TMS_22	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1790.16
Gas Chromatography	beta-D-allopyranose_TMS_23	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2748.97
Gas Chromatography	beta-D-allopyranose_TMS_24	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1721.84
Gas Chromatography	beta-D-allopyranose_TMS_25	C[Si](C)(C)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2052.09
Gas Chromatography	beta-D-allopyranose_TMS_26	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2170.53
Gas Chromatography	beta-D-allopyranose_TMS_27	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1801.76
Gas Chromatography	beta-D-allopyranose_TMS_28	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1060.55
Gas Chromatography	beta-D-allopyranose_TMS_29	C[Si](C)(C)O[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	standard non polar	2025-10-24	1584.1
Gas Chromatography	beta-D-allopyranose_TMS_30	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1706.74
Gas Chromatography	beta-D-allopyranose_TMS_31	C[Si](C)(C)OC[C@H]1O[C@@H](O[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	standard non polar	2025-10-24	2529.95
Gas Chromatography	beta-D-allopyranose_TMS_1	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	standard polar	2025-10-24	2039.16
Gas Chromatography	beta-D-allopyranose_TMS_2	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1797.33
Gas Chromatography	beta-D-allopyranose_TMS_3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO	standard polar	2025-10-24	2282.02
Gas Chromatography	beta-D-allopyranose_TMS_4	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	standard polar	2025-10-24	2472.97
Gas Chromatography	beta-D-allopyranose_TMS_5	C[Si](C)(C)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	standard polar	2025-10-24	2455.16
Gas Chromatography	beta-D-allopyranose_TMS_6	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2367.92
Gas Chromatography	beta-D-allopyranose_TMS_7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)O[C@@H]1CO	standard polar	2025-10-24	2033.88
Gas Chromatography	beta-D-allopyranose_TMS_8	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2231.12
Gas Chromatography	beta-D-allopyranose_TMS_9	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2128.67
Gas Chromatography	beta-D-allopyranose_TMS_10	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1445.88
Gas Chromatography	beta-D-allopyranose_TMS_11	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2077.94
Gas Chromatography	beta-D-allopyranose_TMS_12	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2061.51
Gas Chromatography	beta-D-allopyranose_TMS_13	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2320.69
Gas Chromatography	beta-D-allopyranose_TMS_14	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2152.77
Gas Chromatography	beta-D-allopyranose_TMS_15	C[Si](C)(C)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2143.75
Gas Chromatography	beta-D-allopyranose_TMS_16	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1442.39
Gas Chromatography	beta-D-allopyranose_TMS_17	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1969.6
Gas Chromatography	beta-D-allopyranose_TMS_18	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1688.92
Gas Chromatography	beta-D-allopyranose_TMS_19	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2249.57
Gas Chromatography	beta-D-allopyranose_TMS_20	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2482.77
Gas Chromatography	beta-D-allopyranose_TMS_21	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2853.06
Gas Chromatography	beta-D-allopyranose_TMS_22	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1866.33
Gas Chromatography	beta-D-allopyranose_TMS_23	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2213.46
Gas Chromatography	beta-D-allopyranose_TMS_24	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1746.42
Gas Chromatography	beta-D-allopyranose_TMS_25	C[Si](C)(C)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2133.32
Gas Chromatography	beta-D-allopyranose_TMS_26	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2394.09
Gas Chromatography	beta-D-allopyranose_TMS_27	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2277.76
Gas Chromatography	beta-D-allopyranose_TMS_28	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1582.57
Gas Chromatography	beta-D-allopyranose_TMS_29	C[Si](C)(C)O[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	standard polar	2025-10-24	1938.88
Gas Chromatography	beta-D-allopyranose_TMS_30	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	3127.55
Gas Chromatography	beta-D-allopyranose_TMS_31	C[Si](C)(C)OC[C@H]1O[C@@H](O[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	standard polar	2025-10-24	1800.49

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

448388

PDB ID

Not Available

ChEBI ID

40656

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-D-allopyranose (MMDBc0054361)

MOL for #<Metabolite:0x00007f9ad849a190>

3D MOL for #<Metabolite:0x00007f9ad849a190>

3D SDF for #<Metabolite:0x00007f9ad849a190>

3D-SDF for #<Metabolite:0x00007f9ad849a190>

PDB for #<Metabolite:0x00007f9ad849a190>

3D PDB for #<Metabolite:0x00007f9ad849a190>

SMILES for #<Metabolite:0x00007f9ad849a190>

INCHI for #<Metabolite:0x00007f9ad849a190>

Structure for #<Metabolite:0x00007f9ad849a190>

3D Structure for #<Metabolite:0x00007f9ad849a190>