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Showing metabocard for 2,7-Oxepanedione (HMDB0040732)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:18:33 UTC
Update Date2023-02-21 17:28:27 UTC
HMDB IDHMDB0040732
Secondary Accession Numbers
  • HMDB40732
Metabolite Identification
Common Name2,7-Oxepanedione
Description2,7-Oxepanedione belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Based on a literature review very few articles have been published on 2,7-Oxepanedione.
Structure
Data?1677000507
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040732 (2,7-Oxepanedione)

  Mrv0541 05061312052D          

  9  9  0  0  0  0            999 V2000
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0040732 (2,7-Oxepanedione)

HMDB0040732
     RDKit          3D
2,7-Oxepanedione
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2751    1.9193   -0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.2076   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.2179   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -0.8134    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -1.0662   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    0.0586   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    1.3683    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    2.0707    0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    1.8997   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -0.2386    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.7930   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -0.2319    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.8099    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.4361   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.9481    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.1448    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.1757   -1.3936 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0040732 (2,7-Oxepanedione)

  Mrv0541 05061312052D          

  9  9  0  0  0  0            999 V2000
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040732

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2

> <INCHI_KEY>
JPSKCQCQZUGWNM-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.180768946194513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxepane-2,7-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.624826373

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.985102457730782

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
29.533600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxepane-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040732 (2,7-Oxepanedione)

HMDB0040732
     RDKit          3D
2,7-Oxepanedione
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2751    1.9193   -0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.2076   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.2179   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -0.8134    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -1.0662   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    0.0586   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    1.3683    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    2.0707    0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    1.8997   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -0.2386    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.7930   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -0.2319    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.8099    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.4361   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.9481    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.1448    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.1757   -1.3936 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0040732 (2,7-Oxepanedione)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.633   0.032   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.211   1.877   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    7    9                                                  
CONECT    6    4    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040732 (2,7-Oxepanedione)

COMPND    HMDB0040732
HETATM    1  O1  UNL     1       2.275   1.919  -0.785  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.320   1.208  -0.336  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.682  -0.218  -0.066  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.506  -0.813   0.691  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.672  -1.066  -0.187  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.638   0.059  -0.300  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.116   1.368   0.139  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.878   2.071   0.883  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.124   1.900  -0.184  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.540  -0.239   0.618  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.799  -0.793  -0.987  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.249  -0.232   1.585  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.869  -1.810   1.062  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.321  -1.436  -1.187  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.227  -1.948   0.249  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.619  -0.145   0.198  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.893   0.176  -1.394  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8    8    9
END
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SMILES for HMDB0040732 (2,7-Oxepanedione)

O=C1CCCCC(=O)O1
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INCHI for HMDB0040732 (2,7-Oxepanedione)

InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,7-Oxepanedione, 9ciHMDB
Adipic anhydrideHMDB
Butanedicarboxylic anhydrideHMDB
Hexanedioic acid anhydrideHMDB
Hexanedioic anhydrideHMDB
Chemical FormulaC6H8O3
Average Molecular Weight128.1259
Monoisotopic Molecular Weight128.047344122
IUPAC Nameoxepane-2,7-dione
Traditional Nameoxepane-2,7-dione
CAS Registry Number2035-75-8
SMILES
O=C1CCCCC(=O)O1
InChI Identifier
InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
InChI KeyJPSKCQCQZUGWNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassNot Available
Direct ParentLactones
Alternative Parents
Substituents
  • Caprolactone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Carboxylic acid anhydride
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • 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
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point22 °CNot Available
Boiling Point159.00 to 160.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2755 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.689 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020541
KNApSAcK IDNot Available
Chemspider ID493519
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound567658
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .