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Showing metabocard for Hexahydrophthalic anhydride (HMDB0253140)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:20:55 UTC
Update Date2021-09-26 23:06:10 UTC
HMDB IDHMDB0253140
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexahydrophthalic anhydride
Descriptionhexahydrophthalic anhydride, also known as araldite or hexahydro-1,3-isobenzofurandione, 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 significant number of articles have been published on hexahydrophthalic anhydride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexahydrophthalic anhydride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexahydrophthalic 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 HMDB0253140 (Hexahydrophthalic anhydride)

  Mrv1572004221603382D          

 11 12  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0253140 (Hexahydrophthalic anhydride)

HMDB0253140
     RDKit          3D
Hexahydrophthalic anhydride
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6994    1.9934    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    0.8782    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.3410    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.3780    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.5771    0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.7734   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -1.3707    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.5282   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.9247   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.4709   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.5933    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.6155   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.3955    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -2.4092   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.8890   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -0.8343    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    1.3284    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.4069   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    2.4888    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    1.5963   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.4310    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0253140 (Hexahydrophthalic anhydride)

  Mrv1572004221603382D          

 11 12  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253140

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1OC(=O)C2CCCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2

> <INCHI_KEY>
MUTGBJKUEZFXGO-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.165

> <EXACT_MASS>
154.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.166399643107065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.247073027

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033062672535881

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
36.88040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexahydrophthalic anhydride

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253140 (Hexahydrophthalic anhydride)

HMDB0253140
     RDKit          3D
Hexahydrophthalic anhydride
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6994    1.9934    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    0.8782    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.3410    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.3780    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.5771    0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.7734   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -1.3707    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.5282   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.9247   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.4709   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.5933    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.6155   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.3955    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -2.4092   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.8890   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -0.8343    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    1.3284    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.4069   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    2.4888    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    1.5963   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.4310    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0253140 (Hexahydrophthalic anhydride)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5    9   11                                                  
CONECT    8    6   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0253140 (Hexahydrophthalic anhydride)

COMPND    HMDB0253140
HETATM    1  O1  UNL     1       2.699   1.993   0.385  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.152   0.878   0.443  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.813  -0.341   0.470  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.902  -1.378   0.279  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.143  -2.577   0.510  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.683  -0.773  -0.221  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.610  -1.371   0.182  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.720  -0.528  -0.392  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.570   0.925  -0.282  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.172   1.471  -0.299  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.732   0.593   0.495  1.00  0.00           C  
HETATM   12  H1  UNL     1       0.662  -0.616  -1.319  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.645  -1.395   1.305  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.763  -2.409  -0.161  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.895  -0.889  -1.435  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.656  -0.834   0.164  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.077   1.328   0.625  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.119   1.407  -1.146  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.198   2.489   0.166  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.253   1.596  -1.304  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.384   0.431   1.536  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11   12
CONECT    7    8   13   14
CONECT    8    9   15   16
CONECT    9   10   17   18
CONECT   10   11   19   20
CONECT   11   21
END
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SMILES for HMDB0253140 (Hexahydrophthalic anhydride)

O=C1OC(=O)C2CCCCC12
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INCHI for HMDB0253140 (Hexahydrophthalic anhydride)

InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H10O3
Average Molecular Weight154.165
Monoisotopic Molecular Weight154.062994182
IUPAC Nameoctahydro-2-benzofuran-1,3-dione
Traditional Namehexahydrophthalic anhydride
CAS Registry NumberNot Available
SMILES
O=C1OC(=O)C2CCCCC12
InChI Identifier
InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2
InChI KeyMUTGBJKUEZFXGO-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 Descriptors
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 ID77282
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85689
PDB IDNot Available
ChEBI ID103210
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1309211
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 ]