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Showing metabocard for cis-Aconitic anhydride (HMDB0250284)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:17:15 UTC
Update Date2021-09-26 23:01:39 UTC
HMDB IDHMDB0250284
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Aconitic anhydride
Descriptioncis-Aconitic anhydride belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review a significant number of articles have been published on cis-Aconitic anhydride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cis-aconitic anhydride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically cis-Aconitic 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 HMDB0250284 (cis-Aconitic anhydride)

  Mrv1652309112109172D          

 11 11  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0250284 (cis-Aconitic anhydride)

HMDB0250284
     RDKit          3D
cis-Aconitic anhydride
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2536   -0.8486    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -0.0516    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    1.1857    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.4436   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2732   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.5144   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.4143    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.0506    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.4957    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.9490    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -1.7766    1.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.8068    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -1.4984   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    0.2156   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    1.1493   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  5  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0250284 (cis-Aconitic anhydride)

  Mrv1652309112109172D          

 11 11  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250284

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)

> <INCHI_KEY>
GVJRTUUUJYMTNQ-UHFFFAOYSA-N

> <FORMULA>
C6H4O5

> <MOLECULAR_WEIGHT>
156.093

> <EXACT_MASS>
156.005873229

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.520955522634688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.07980173500000007

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4763562274383117

> <JCHEM_PKA_STRONGEST_BASIC>
-6.815901632762225

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
32.0251

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,5-dioxofuran-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250284 (cis-Aconitic anhydride)

HMDB0250284
     RDKit          3D
cis-Aconitic anhydride
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2536   -0.8486    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -0.0516    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    1.1857    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.4436   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2732   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.5144   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.4143    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.0506    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.4957    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.9490    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -1.7766    1.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.8068    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -1.4984   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    0.2156   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    1.1493   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  5  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0250284 (cis-Aconitic anhydride)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.014  -4.188   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.577  -3.104   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250284 (cis-Aconitic anhydride)

COMPND    HMDB0250284
HETATM    1  O1  UNL     1      -2.254  -0.849   1.015  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.945  -0.052   0.120  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.520   1.186   0.028  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.934  -0.444  -0.869  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.395  -0.273  -0.217  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.340   0.514  -0.640  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.482   0.414   0.249  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.553   1.051   0.111  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.136  -0.496   1.231  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.847  -0.949   0.981  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.186  -1.777   1.645  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.520   1.807   0.824  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.070  -1.498  -1.186  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.996   0.216  -1.781  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.299   1.149  -1.513  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   11
END
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SMILES for HMDB0250284 (cis-Aconitic anhydride)

OC(=O)CC1=CC(=O)OC1=O
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INCHI for HMDB0250284 (cis-Aconitic anhydride)

InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2,5-Dioxo-2,5-dihydrofuran-3-yl)acetateHMDB
Aconitic anhydrideHMDB
Chemical FormulaC6H4O5
Average Molecular Weight156.093
Monoisotopic Molecular Weight156.005873229
IUPAC Name2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid
Traditional Name(2,5-dioxofuran-3-yl)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(=O)OC1=O
InChI Identifier
InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)
InChI KeyGVJRTUUUJYMTNQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • 2-furanone
  • Dihydrofuran
  • Carboxylic acid anhydride
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 ID58668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65163
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 ]