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Showing metabocard for Succinic anhydride (HMDB0032523)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:16 UTC
Update Date2023-02-21 17:22:16 UTC
HMDB IDHMDB0032523
Secondary Accession Numbers
  • HMDB32523
Metabolite Identification
Common NameSuccinic anhydride
DescriptionSuccinic anhydride, also known as succinyl oxide or butanedioic anhydride, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on Succinic anhydride.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032523 (Succinic anhydride)

  Mrv0541 05061306322D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    0.5678    1.1143    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
    0.5678    1.9393    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for HMDB0032523 (Succinic anhydride)

HMDB0032523
     RDKit          3D
Succinic anhydride
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4707   -0.6865   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.5384   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.7753   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.3641    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.9201   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -1.3824   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.4649   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.1163   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    1.5110    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.1033    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.1223    1.5767 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  2  0
  5  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0032523 (Succinic anhydride)

  Mrv0541 05061306322D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    0.5678    1.1143    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
    0.5678    1.9393    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032523

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2

> <INCHI_KEY>
RINCXYDBBGOEEQ-UHFFFAOYSA-N

> <FORMULA>
C4H4O3

> <MOLECULAR_WEIGHT>
100.0728

> <EXACT_MASS>
100.016043994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.339354926244653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolane-2,5-dione

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.26431095699999996

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.990995505106807

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
20.331600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinic anhydride

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0032523 (Succinic anhydride)

HMDB0032523
     RDKit          3D
Succinic anhydride
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4707   -0.6865   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.5384   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.7753   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.3641    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.9201   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -1.3824   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.4649   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.1163   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    1.5110    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.1033    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.1223    1.5767 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  2  0
  5  7  1  0
  7  2  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0032523 (Succinic anhydride)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   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  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0032523 (Succinic anhydride)

COMPND    HMDB0032523
HETATM    1  O1  UNL     1       2.471  -0.687  -0.262  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.227  -0.538  -0.312  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.554   0.775  -0.171  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.721   0.364   0.527  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.015  -0.920  -0.150  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.159  -1.382  -0.347  1.00  0.00           O  
HETATM    7  O3  UNL     1       0.209  -1.465  -0.496  1.00  0.00           O  
HETATM    8  H1  UNL     1       0.281   1.116  -1.190  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.143   1.511   0.392  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.527   1.103   0.431  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.462   0.122   1.577  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4    5   10   11
CONECT    5    6    6    7
END
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SMILES for HMDB0032523 (Succinic anhydride)

O=C1CCC(=O)O1
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INCHI for HMDB0032523 (Succinic anhydride)

InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC4H4O3
Average Molecular Weight100.0728
Monoisotopic Molecular Weight100.016043994
IUPAC Nameoxolane-2,5-dione
Traditional Namesuccinic anhydride
CAS Registry Number108-30-5
SMILES
O=C1CCC(=O)O1
InChI Identifier
InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
InChI KeyRINCXYDBBGOEEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Carboxylic acid anhydride
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point119 °CNot 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 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 IDFDB010338
KNApSAcK IDC00034296
Chemspider ID7634
KEGG Compound IDC19524
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSuccinic anhydride
METLIN IDNot Available
PubChem Compound7922
PDB IDNot Available
ChEBI ID36595
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. Maeda H: Preparation of succinyl neocarzinostatin. Antimicrob Agents Chemother. 1974 Mar;5(3):354-5. [PubMed:4840443 ]
  2. (). EAFUS: Everything Added to Food in the United States.. .