Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:03:53 UTC

Update Date

2022-03-06 23:24:14 UTC

HMDB ID

HMDB0246021

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Galactitol, 1,2:5,6-dianhydro-, diacetate

Description

Galactitol, 1,2:5,6-dianhydro-, diacetate, also known as diacetyl-diepoxydulcitol or diacetyldianhydrogalactitol, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Galactitol, 1,2:5,6-dianhydro-, diacetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Galactitol, 1,2:5,6-dianhydro-, diacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Galactitol, 1,2:5,6-dianhydro-, diacetate 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

HMDB0246021
     RDKit          3D
Galactitol, 1,2:5,6-dianhydro-, diacetate
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.6609    1.9832    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.7428    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.3587    1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.7314    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.4816   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.5575   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.6627   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.7598   -2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.4864    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.5849   -0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    1.5875    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.6876   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    1.5425    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -1.8211   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.6565    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.9518    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    2.4214    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.7872    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    2.7669    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.3185    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    0.3067   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.3844   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.5872   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.3750    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    3.4475   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    2.2579   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    3.1855   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -2.0838   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -3.3465    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -2.2016    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
  8  6  1  0
 16 14  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv1652309112101042D          

 16 17  0  0  0  0            999 V2000
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246021

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C(OC(C)=O)C1CO1)C1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O6/c1-5(11)15-9(7-3-13-7)10(8-4-14-8)16-6(2)12/h7-10H,3-4H2,1-2H3

> <INCHI_KEY>
MMAXAFOTGLVFQZ-UHFFFAOYSA-N

> <FORMULA>
C10H14O6

> <MOLECULAR_WEIGHT>
230.216

> <EXACT_MASS>
230.079038171

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.817463026373705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(acetyloxy)-1,2-bis(oxiran-2-yl)ethyl acetate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.5243608833333334

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8968794364663046

> <JCHEM_POLAR_SURFACE_AREA>
77.66

> <JCHEM_REFRACTIVITY>
49.686400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-1,2-bis(oxiran-2-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246021
     RDKit          3D
Galactitol, 1,2:5,6-dianhydro-, diacetate
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.6609    1.9832    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.7428    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.3587    1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.7314    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.4816   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.5575   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.6627   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.7598   -2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.4864    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.5849   -0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    1.5875    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.6876   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    1.5425    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -1.8211   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.6565    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.9518    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    2.4214    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.7872    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    2.7669    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.3185    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    0.3067   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.3844   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.5872   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.3750    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    3.4475   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    2.2579   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    3.1855   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -2.0838   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -3.3465    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -2.2016    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
  8  6  1  0
 16 14  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  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       0.206   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   4.207   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   5.747   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.207   4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   5.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.437   7.081   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.977   7.081   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.541   1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   0.564   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.771   0.564   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.875   4.207   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.208   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.542   4.207   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.208   1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6                                                       
CONECT    9    5   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0246021
HETATM    1  C1  UNL     1       2.661   1.983   2.000  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.136   0.743   1.425  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.510  -0.359   1.902  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.238   0.731   0.369  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.745  -0.482  -0.170  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.157  -0.558  -1.598  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.070  -1.663  -1.983  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.727  -1.760  -2.316  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.746  -0.486   0.042  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.377   0.585  -0.586  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.079   1.588   0.058  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.715   2.688  -0.721  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.162   1.542   1.306  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.376  -1.821  -0.337  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.019  -2.656   0.705  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.691  -2.952   0.341  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.008   2.421   2.789  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.652   1.787   2.459  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.820   2.767   1.232  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.202  -1.319   0.396  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.058   0.307  -2.275  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.367  -2.384  -1.185  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.764  -1.587  -2.827  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.915  -0.375   1.135  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.988   3.448  -1.056  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.202   2.258  -1.622  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.522   3.185  -0.147  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.432  -2.084  -1.408  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.813  -3.346   0.363  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.078  -2.202   1.711  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    9   20
CONECT    6    7    8   21
CONECT    7    8   22   23
CONECT    9   10   14   24
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   25   26   27
CONECT   14   15   16   28
CONECT   15   16   29   30
END

HMDB0246021
     RDKit          3D
Galactitol, 1,2:5,6-dianhydro-, diacetate
 30 31  0  0  0  0  0  0  0  0999 V2000
    2.6609    1.9832    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.7428    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.3587    1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.7314    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.4816   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.5575   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.6627   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.7598   -2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -0.4864    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.5849   -0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    1.5875    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.6876   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    1.5425    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -1.8211   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.6565    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.9518    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    2.4214    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.7872    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    2.7669    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.3185    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    0.3067   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.3844   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.5872   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.3750    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    3.4475   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    2.2579   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    3.1855   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -2.0838   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -3.3465    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -2.2016    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
  8  6  1  0
 16 14  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Galactitol, 1,2:5,6-dianhydro-, diacetic acid	Generator
Diacetyl-diepoxydulcitol	HMDB
Diacetyldianhydrodulcitol	HMDB
Diacetyldianhydrogalactitol	HMDB
Dianhydro-3,4-diacetylgalactitol	HMDB

Chemical Formula

C₁₀H₁₄O₆

Average Molecular Weight

230.216

Monoisotopic Molecular Weight

230.079038171

IUPAC Name

2-(acetyloxy)-1,2-bis(oxiran-2-yl)ethyl acetate

Traditional Name

2-(acetyloxy)-1,2-bis(oxiran-2-yl)ethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C(OC(C)=O)C1CO1)C1CO1

InChI Identifier

InChI=1S/C10H14O6/c1-5(11)15-9(7-3-13-7)10(8-4-14-8)16-6(2)12/h7-10H,3-4H2,1-2H3

InChI Key

MMAXAFOTGLVFQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.03	ALOGPS
logP	-0.52	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.69 m³·mol⁻¹	ChemAxon
Polarizability	21.82 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]+	147.281	30932474
DeepCCS	[M-H]-	144.885	30932474
DeepCCS	[M-2H]-	179.031	30932474
DeepCCS	[M+Na]+	153.727	30932474
AllCCS	[M+H]+	151.2	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	151.1	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galactitol, 1,2:5,6-dianhydro-, diacetate	CC(=O)OC(C(OC(C)=O)C1CO1)C1CO1	2179.4	Standard polar	33892256
Galactitol, 1,2:5,6-dianhydro-, diacetate	CC(=O)OC(C(OC(C)=O)C1CO1)C1CO1	1399.4	Standard non polar	33892256
Galactitol, 1,2:5,6-dianhydro-, diacetate	CC(=O)OC(C(OC(C)=O)C1CO1)C1CO1	1563.7	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 - Galactitol, 1,2:5,6-dianhydro-, diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-02tc-4900000000-2f456fef714a3b03c7a0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactitol, 1,2:5,6-dianhydro-, diacetate 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 - Galactitol, 1,2:5,6-dianhydro-, diacetate 10V, Positive-QTOF	splash10-05o3-9450000000-679e3cee8df861d1740e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactitol, 1,2:5,6-dianhydro-, diacetate 20V, Positive-QTOF	splash10-000x-9220000000-05c3c407acf367610ee1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactitol, 1,2:5,6-dianhydro-, diacetate 40V, Positive-QTOF	splash10-03gj-7890000000-1a11c090df46ae73b8be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactitol, 1,2:5,6-dianhydro-, diacetate 10V, Negative-QTOF	splash10-004i-4490000000-daf031a5f99a57530416	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactitol, 1,2:5,6-dianhydro-, diacetate 20V, Negative-QTOF	splash10-0a6r-9310000000-a01815e036b1fc177a9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactitol, 1,2:5,6-dianhydro-, diacetate 40V, Negative-QTOF	splash10-052f-9000000000-f058963d65e712bb9b51	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	¹³C NMR Spectrum (1D, 300 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	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	¹H NMR Spectrum (1D, 700 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, 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	¹H NMR Spectrum (1D, 900 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

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

90317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99960

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 Galactitol, 1,2:5,6-dianhydro-, diacetate (HMDB0246021)

MOL for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

3D MOL for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

3D SDF for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

3D-SDF for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

PDB for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

3D PDB for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

SMILES for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

INCHI for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

Structure for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

3D Structure for HMDB0246021 (Galactitol, 1,2:5,6-dianhydro-, diacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra