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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:37:44 UTC

Update Date

2021-09-26 23:10:55 UTC

HMDB ID

HMDB0255785

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer

Description

26427-28-1, also known as copolymer, pyran or DIVEMA, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 26427-28-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer 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

HMDB0255785
     RDKit          3D
Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo...
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.8419    2.4392    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0816    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.0691   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.1007   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.1470   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.0387   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.4162   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.9722   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -0.9864   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -1.2468    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -2.1686    0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.3152   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -1.3322    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -2.2739   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.4165   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -1.6327    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -0.2659    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.4481    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.0119   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.3337    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.8665    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.1474   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.8201    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.2011    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.3357   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.7964   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.3921    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -2.1876   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.0120   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.2417    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.0546   -1.2119 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
 10  5  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 19 31  1  0
M  END


  Mrv1652309112117382D          

 19 21  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255785

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC2C1C(=O)OC2=O)C1CC(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O7/c1-4-9-6(11(15)19-12(9)16)2-7(17-4)5-3-8(13)18-10(5)14/h4-7,9H,2-3H2,1H3

> <INCHI_KEY>
YAAJEAWMNSBEEG-UHFFFAOYSA-N

> <FORMULA>
C12H12O7

> <MOLECULAR_WEIGHT>
268.221

> <EXACT_MASS>
268.058302726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11845658086077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-methyl-1,3-dioxo-hexahydro-1H-furo[3,4-c]pyran-6-yl}oxolane-2,5-dione

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.2966926083333333

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.49868007283898

> <JCHEM_PKA_STRONGEST_BASIC>
-4.174992723513698

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
56.78340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-methyl-1,3-dioxo-tetrahydro-3aH-furo[3,4-c]pyran-6-yl}oxolane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255785
     RDKit          3D
Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo...
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.8419    2.4392    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0816    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.0691   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.1007   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.1470   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.0387   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.4162   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.9722   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -0.9864   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -1.2468    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -2.1686    0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.3152   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -1.3322    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -2.2739   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.4165   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -1.6327    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -0.2659    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.4481    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.0119   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.3337    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.8665    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.1474   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.8201    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.2011    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.3357   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.7964   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.3921    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -2.1876   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.0120   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.2417    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.0546   -1.2119 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
 10  5  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 19 31  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       1.334  -2.310   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  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.162   3.842   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.668   4.162   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.295   5.569   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.438   2.828   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.408   1.684   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.728   0.177   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.941   3.481   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.370   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.941  -1.941   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0255785
HETATM    1  C1  UNL     1      -1.842   2.439   0.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.208   1.082   0.377  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.034   1.069  -0.420  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.662  -0.101  -0.096  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.035  -0.147  -0.622  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.888   1.039  -0.196  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.248   0.416  -0.248  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.375   0.972  -0.330  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.130  -0.986  -0.191  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.788  -1.247   0.089  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.285  -2.169   0.770  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.128  -1.315  -0.631  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.338  -1.332   0.230  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.395  -2.274  -0.070  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.368  -3.416  -0.562  1.00  0.00           O  
HETATM   16  O6  UNL     1      -3.591  -1.633   0.323  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.326  -0.266   0.562  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.109   0.448   1.232  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.064  -0.012  -0.113  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.891   2.334   0.057  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.887   2.866   1.426  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.313   3.147  -0.287  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.836   0.820   1.407  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.647  -0.201   1.001  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.048  -0.336  -1.695  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.816   1.796  -1.000  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.633   1.392   0.803  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.507  -2.188  -0.635  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.460  -1.012  -1.653  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.073  -1.242   1.296  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.199   0.055  -1.212  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   19   23
CONECT    3    4
CONECT    4    5   12   24
CONECT    5    6   10   25
CONECT    6    7   26   27
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   11
CONECT   12   13   28   29
CONECT   13   14   19   30
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   31
END

HMDB0255785
     RDKit          3D
Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo...
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.8419    2.4392    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0816    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    1.0691   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.1007   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.1470   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.0387   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.4162   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.9722   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -0.9864   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -1.2468    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -2.1686    0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.3152   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -1.3322    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -2.2739   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.4165   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -1.6327    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -0.2659    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.4481    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.0119   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    2.3337    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.8665    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.1474   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.8201    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.2011    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.3357   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.7964   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    1.3921    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -2.1876   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.0120   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.2417    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.0546   -1.2119 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
 10  5  1  0
 19 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 19 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Copolymer, pyran	MeSH
DIVEMA	MeSH
Divinyl ether maleic anhydride copolymer	MeSH
MVE 2	MeSH
MVE 5	MeSH
MVE-2	MeSH
MVE-5	MeSH
Maleic anhydride divinyl ether	MeSH
Maleic anhydride vinyl ether	MeSH
Pyran copolymer	MeSH
Vinyl ether maleic anhydride polymer	MeSH

Chemical Formula

C₁₂H₁₂O₇

Average Molecular Weight

268.221

Monoisotopic Molecular Weight

268.058302726

IUPAC Name

3-{4-methyl-1,3-dioxo-hexahydro-1H-furo[3,4-c]pyran-6-yl}oxolane-2,5-dione

Traditional Name

3-{4-methyl-1,3-dioxo-tetrahydro-3aH-furo[3,4-c]pyran-6-yl}oxolane-2,5-dione

CAS Registry Number

Not Available

SMILES

CC1OC(CC2C1C(=O)OC2=O)C1CC(=O)OC1=O

InChI Identifier

InChI=1S/C12H12O7/c1-4-9-6(11(15)19-12(9)16)2-7(17-4)5-3-8(13)18-10(5)14/h4-7,9H,2-3H2,1H3

InChI Key

YAAJEAWMNSBEEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Furopyran
Pyran
Oxane
Tetrahydrofuran
Furan
Carboxylic acid anhydride
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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)

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	-0.3	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.78 m³·mol⁻¹	ChemAxon
Polarizability	24.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	154.909	30932474
DeepCCS	[M-H]-	152.551	30932474
DeepCCS	[M-2H]-	185.437	30932474
DeepCCS	[M+Na]+	161.002	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	163.5	32859911
AllCCS	[M+Na]+	164.5	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	160.9	32859911
AllCCS	[M+HCOO]-	160.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer	CC1OC(CC2C1C(=O)OC2=O)C1CC(=O)OC1=O	3385.1	Standard polar	33892256
Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer	CC1OC(CC2C1C(=O)OC2=O)C1CC(=O)OC1=O	2120.2	Standard non polar	33892256
Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer	CC1OC(CC2C1C(=O)OC2=O)C1CC(=O)OC1=O	2178.7	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 - Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-3890000000-1392eac794e8b5329187	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

171419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

198055

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 Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer (HMDB0255785)

MOL for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

3D MOL for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

3D SDF for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

3D-SDF for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

PDB for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

3D PDB for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

SMILES for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

INCHI for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

Structure for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

3D Structure for HMDB0255785 (Pyran-3,4-dicarboxylic anhydride, tetrahydro-2-methyl-6-(tetrahydro-2,5-dioxo-3-furyl)-, polymer)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra