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Showing metabocard for Hexahydro-4-methylphthalic anhydride (HMDB0244846)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:58:33 UTC
Update Date2021-09-26 22:52:54 UTC
HMDB IDHMDB0244846
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexahydro-4-methylphthalic anhydride
DescriptionHexahydro-4-methylphthalic anhydride, also known as 4-mcdca anhydride or 4-methyl-cis-hexahydrophthalic anhydride, belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Based on a literature review a small amount of articles have been published on Hexahydro-4-methylphthalic anhydride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexahydro-4-methylphthalic anhydride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexahydro-4-methylphthalic anhydride 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

  Mrv1572004191603052D          

 12 13  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

HMDB0244846
     RDKit          3D
Hexahydro-4-methylphthalic anhydride
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.6184   -0.0805   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.0473    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    1.2696    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.3886    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.1424    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    0.3053    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.3524    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.8972   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.6406   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.8632   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -0.6748   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -1.2282    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.7122   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -1.0837   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.2276   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.1001    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    2.0582    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.5059   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.6799    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.2236    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.5276    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.0662   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -1.9316   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.7249    1.0074 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

  Mrv1572004191603052D          

 12 13  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244846

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C(C1)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3

> <INCHI_KEY>
FKBMTBAXDISZGN-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.192

> <EXACT_MASS>
168.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.19531858626925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-octahydro-2-benzofuran-1,3-dione

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.534092123333333

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033117607958936

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.42900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-hexahydro-2-benzofuran-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

HMDB0244846
     RDKit          3D
Hexahydro-4-methylphthalic anhydride
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.6184   -0.0805   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.0473    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    1.2696    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.3886    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.1424    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    0.3053    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.3524    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.8972   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.6406   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -2.8632   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -0.6748   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -1.2282    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.7122   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -1.0837   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.2276   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.1001    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    2.0582    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.5059   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.6799    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    2.2236    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.5276    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.0662   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -1.9316   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.7249    1.0074 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    6   10   12                                                  
CONECT    9    7   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

COMPND    HMDB0244846
HETATM    1  C1  UNL     1      -2.618  -0.080  -0.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.416  -0.047   0.381  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.736   1.270   0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.603   1.389   0.799  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.366   0.142   0.628  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.722   0.305   0.051  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.404   1.352   0.162  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.000  -0.897  -0.582  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.811  -1.641  -0.729  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.812  -2.863  -0.988  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.735  -0.675  -0.514  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.534  -1.228   0.028  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.320   0.712  -0.281  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.057  -1.084  -0.642  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.196   0.228  -1.571  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.819  -0.100   1.403  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.392   2.058   0.573  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.653   1.506  -0.946  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.508   1.680   1.879  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.150   2.224   0.314  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.360  -0.528   1.510  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.620  -0.066  -1.417  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.060  -1.932  -0.642  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.291  -1.725   1.007  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   11   21
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   22
CONECT   12   23   24
END
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SMILES for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

CC1CCC2C(C1)C(=O)OC2=O
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INCHI for HMDB0244846 (Hexahydro-4-methylphthalic anhydride)

InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methylcyclohexyl-1,6-dicarboxylic acid anhydrideHMDB
4-MCDCA anhydrideHMDB
4-Methyl-cis-hexahydrophthalic anhydrideHMDB
MHHPA-4HMDB
4-Methylhexahydrophthalic anhydrideHMDB
Chemical FormulaC9H12O3
Average Molecular Weight168.192
Monoisotopic Molecular Weight168.078644246
IUPAC Name5-methyl-octahydro-2-benzofuran-1,3-dione
Traditional Name5-methyl-hexahydro-2-benzofuran-1,3-dione
CAS Registry NumberNot Available
SMILES
CC1CCC2C(C1)C(=O)OC2=O
InChI Identifier
InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3
InChI KeyFKBMTBAXDISZGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Carboxylic acid anhydride
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86876
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]