MiMeDB: Showing metabocard for D-arabinopyranose (MMDBc0000319)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 18:32:30 UTC

Update Date

2022-08-31 03:26:45 UTC

Metabolite ID

MMDBc0000319

Metabolite Identification

Common Name

D-arabinopyranose

Description

Structure

MOL SDF PDB SMILES InChI

6902
  Mrv0541 07231210222D          

 20 20  0  0  1  0            999 V2000
    4.2365   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    1.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    0.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  1  0  0  0
  2 17  1  0  0  0  0
  7  3  1  6  0  0  0
  3 18  1  0  0  0  0
  8  4  1  1  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000319

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1

> <INCHI_KEY>
SRBFZHDQGSBBOR-ZRMNMSDTSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.35370595298651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786263151759016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310624247742409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265718350182684

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-arabinopyranose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6902                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-12         0                                  
HETATM    1  O   UNK     0       7.908  -1.301   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.907   1.009   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.574   2.549   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.907  -2.071   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.242   1.009   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.241   0.239   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574   1.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.241  -1.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.908   0.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.071   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.241   1.194   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       7.401   1.486   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       5.241  -2.256   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       7.908   1.548   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.961  -2.803   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.188  -2.803   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.080   0.531   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.401   3.026   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.907  -3.026   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.069   0.531   0.000  0.00  0.00           H+0
CONECT    1    9   10                                                       
CONECT    2    6   17                                                       
CONECT    3    7   18                                                       
CONECT    4    8   19                                                       
CONECT    5    9   20                                                       
CONECT    6    2    7    8   11                                             
CONECT    7    3    6    9   12                                             
CONECT    8    4    6   10   13                                             
CONECT    9    1    5    7   14                                             
CONECT   10    1    8   15   16                                             
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

Synonyms

Value	Source
D-Arabinose	ChEBI

Molecular Formula

C₅H₁₀O₅

Average Mass

150.1299

Monoisotopic Mass

150.05282343

IUPAC Name

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

Traditional Name

D-arabinopyranose

CAS Registry Number

Not Available

SMILES

[H]OC1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1

InChI Key

SRBFZHDQGSBBOR-ZRMNMSDTSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)	splash10-0uxr-1941000000-3f29e10b3608a4939fe6	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)	splash10-0uxr-1941000000-492d19f2d6776cd4cab9	2014-06-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for D-arabinopyranose (MMDBc0000319)

MOL for #<Metabolite:0x00007fd5c9c8cd90>

3D MOL for #<Metabolite:0x00007fd5c9c8cd90>

3D SDF for #<Metabolite:0x00007fd5c9c8cd90>

3D-SDF for #<Metabolite:0x00007fd5c9c8cd90>

PDB for #<Metabolite:0x00007fd5c9c8cd90>

3D PDB for #<Metabolite:0x00007fd5c9c8cd90>

SMILES for #<Metabolite:0x00007fd5c9c8cd90>

INCHI for #<Metabolite:0x00007fd5c9c8cd90>

Structure for #<Metabolite:0x00007fd5c9c8cd90>

3D Structure for #<Metabolite:0x00007fd5c9c8cd90>