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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:37:48 UTC

Update Date

2021-09-26 22:55:48 UTC

HMDB ID

HMDB0246614

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,6-O-Ethylidene-alpha-D-glucose

Description

4,6-O-Ethylidene-alpha-D-glucose belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. Based on a literature review a small amount of articles have been published on 4,6-O-Ethylidene-alpha-D-glucose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,6-o-ethylidene-alpha-d-glucose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,6-O-Ethylidene-alpha-D-glucose 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

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

HMDB0246614
     RDKit          3D
4,6-O-Ethylidene-alpha-D-glucose
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3929   -0.4398   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.3941   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4618    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    2.0457   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    1.1254    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    1.3094   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.3735    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.7627   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -0.9615   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.9632   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.3417    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -2.5037    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.2558    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.4031   -0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -0.7451    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.3729   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    0.0883   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.8364   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    3.0753    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    2.0071   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.4913    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.2631    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.7085   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.8165   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.8734   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -1.5451    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -2.2970   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.4237    1.4733 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

  Mrv1652309112101382D          

 14 15  0  0  0  0            999 V2000
   -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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246614

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OCC2OC(O)C(O)C(O)C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O6/c1-3-12-2-4-7(13-3)5(9)6(10)8(11)14-4/h3-11H,2H2,1H3

> <INCHI_KEY>
VZPBLPQAMPVTFO-UHFFFAOYSA-N

> <FORMULA>
C8H14O6

> <MOLECULAR_WEIGHT>
206.194

> <EXACT_MASS>
206.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.510486792573648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4781773280000003

> <ALOGPS_LOGS>
0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.895304587945844

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.305544539137665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685237928303943

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
43.108599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246614
     RDKit          3D
4,6-O-Ethylidene-alpha-D-glucose
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3929   -0.4398   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.3941   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4618    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    2.0457   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    1.1254    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    1.3094   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.3735    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.7627   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -0.9615   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.9632   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.3417    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -2.5037    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.2558    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.4031   -0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -0.7451    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.3729   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    0.0883   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.8364   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    3.0753    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    2.0071   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.4913    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.2631    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.7085   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.8165   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.8734   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -1.5451    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -2.2970   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.4237    1.4733 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0246614
HETATM    1  C1  UNL     1      -3.393  -0.440  -0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.173   0.394  -0.679  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.059   1.462   0.206  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.814   2.046  -0.026  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.216   1.125   0.645  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.396   1.309  -0.031  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.363   0.374   0.214  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.539   0.763  -0.399  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.866  -0.961  -0.299  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.801  -1.963  -0.212  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.691  -1.342   0.609  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.118  -2.504   0.060  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.340  -0.256   0.579  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.062  -0.403  -0.616  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.478  -0.745   0.613  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.275  -1.373  -1.049  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.306   0.088  -0.816  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.218   0.836  -1.701  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.733   3.075   0.304  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.630   2.007  -1.126  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.268   1.491   1.711  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.467   0.263   1.325  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.705   1.708  -0.113  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.451  -0.817  -1.322  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.518  -1.873  -0.885  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.118  -1.545   1.594  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.029  -2.297  -0.900  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.007  -0.424   1.473  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14   18
CONECT    3    4
CONECT    4    5   19   20
CONECT    5    6   13   21
CONECT    6    7
CONECT    7    8    9   22
CONECT    8   23
CONECT    9   10   11   24
CONECT   10   25
CONECT   11   12   13   26
CONECT   12   27
CONECT   13   14   28
END

HMDB0246614
     RDKit          3D
4,6-O-Ethylidene-alpha-D-glucose
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3929   -0.4398   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.3941   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4618    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    2.0457   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    1.1254    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    1.3094   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.3735    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.7627   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -0.9615   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.9632   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.3417    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -2.5037    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.2558    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.4031   -0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -0.7451    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.3729   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    0.0883   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.8364   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    3.0753    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    2.0071   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.4913    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.2631    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.7085   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.8165   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.8734   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -1.5451    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -2.2970   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.4237    1.4733 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,6-O-Ethylidene-a-D-glucose	Generator
4,6-O-Ethylidene-α-D-glucose	Generator
4,6-O-Ethylidene glucose	HMDB
Ethylidene glucose	HMDB

Chemical Formula

C₈H₁₄O₆

Average Molecular Weight

206.194

Monoisotopic Molecular Weight

206.079038171

IUPAC Name

2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

Traditional Name

2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

CAS Registry Number

Not Available

SMILES

CC1OCC2OC(O)C(O)C(O)C2O1

InChI Identifier

InChI=1S/C8H14O6/c1-3-12-2-4-7(13-3)5(9)6(10)8(11)14-4/h3-11H,2H2,1H3

InChI Key

VZPBLPQAMPVTFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyranodioxins

Sub Class

Not Available

Direct Parent

Pyranodioxins

Alternative Parents

Substituents

Pyranodioxin
Oxane
Monosaccharide
Meta-dioxane
Secondary alcohol
Hemiacetal
1,2-diol
Oxacycle
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-1.5	ChemAxon
logS	0.67	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.11 m³·mol⁻¹	ChemAxon
Polarizability	19.51 Å³	ChemAxon
Number of Rings	2	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]+	142.501	30932474
DeepCCS	[M-H]-	139.204	30932474
DeepCCS	[M-2H]-	176.037	30932474
DeepCCS	[M+Na]+	151.544	30932474
AllCCS	[M+H]+	147.8	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.8	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	144.2	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6-O-Ethylidene-alpha-D-glucose	CC1OCC2OC(O)C(O)C(O)C2O1	3386.4	Standard polar	33892256
4,6-O-Ethylidene-alpha-D-glucose	CC1OCC2OC(O)C(O)C(O)C2O1	1650.2	Standard non polar	33892256
4,6-O-Ethylidene-alpha-D-glucose	CC1OCC2OC(O)C(O)C(O)C2O1	1638.5	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 - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-004s-2900000000-5bff4dfca202424b4dfa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - 4,6-O-Ethylidene-alpha-D-glucose 10V, Positive-QTOF	splash10-0a4i-0090000000-58a557df59f94e979bd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose 20V, Positive-QTOF	splash10-0a4i-0490000000-3ef57e4a168d8ddb4fdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose 40V, Positive-QTOF	splash10-0002-9500000000-cb7cd6a5a064a7c5e9c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose 10V, Negative-QTOF	splash10-0a4i-0290000000-10aa7d74d742ba74be9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose 20V, Negative-QTOF	splash10-0a4i-9530000000-beb711bcbda3ea2a3cd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-O-Ethylidene-alpha-D-glucose 40V, Negative-QTOF	splash10-0a4l-9200000000-04bae576af846c668db2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

227875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259627

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 4,6-O-Ethylidene-alpha-D-glucose (HMDB0246614)

MOL for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

3D MOL for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

3D SDF for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

3D-SDF for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

PDB for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

3D PDB for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

SMILES for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

INCHI for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

Structure for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

3D Structure for HMDB0246614 (4,6-O-Ethylidene-alpha-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra