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Showing NP-Card for o-Succinylbenzoic acid (NP0050500)

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Record Information
Version2.0
Created at2022-04-27 21:46:11 UTC
Updated at2022-04-27 21:46:11 UTC
NP-MRD IDNP0050500
Secondary Accession NumbersNone
Natural Product Identification
Common Nameo-Succinylbenzoic acid
Description o-Succinylbenzoic acid is found in Catalpa ovata , Dendrobium pierardii, Escherichia coli, Galium mollugo and Morinda lucida .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050500 (o-Succinylbenzoic acid)

OSB
  Mrv0541 02231216042D          

 16 16  0  0  0  0            999 V2000
   -1.7771    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for NP0050500 (o-Succinylbenzoic acid)

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3D SDF for NP0050500 (o-Succinylbenzoic acid)
OSB
  Mrv0541 02231216042D          

 16 16  0  0  0  0            999 V2000
   -1.7771    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
YIVWQNVQRXFZJB-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.1941

> <EXACT_MASS>
222.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.23485677124057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-carboxypropanoyl)benzoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.0133389896666665

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595760241001752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.418431058331099

> <JCHEM_PKA_STRONGEST_BASIC>
-7.57018002288234

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
54.61030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-succinylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050500 (o-Succinylbenzoic acid)
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PDB for NP0050500 (o-Succinylbenzoic acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: OSB                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.317   3.008   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.650   3.008   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.984   2.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.650  -1.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.984  -2.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.317  -1.612   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.317  -0.072   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.984   0.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.650  -0.072   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.684   0.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.017  -0.072   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.684   2.238   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.351   0.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.685  -0.072   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.019   0.698   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.685  -1.612   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    8                                                  
CONECT    4    5    9                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0050500 (o-Succinylbenzoic acid)
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SMILES for NP0050500 (o-Succinylbenzoic acid)
OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O
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INCHI for NP0050500 (o-Succinylbenzoic acid)
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
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Synonyms
ValueSource
2-(3-Carboxypropionyl)benzoic acidChEBI
2-SUCCINYLBENZOATEChEBI
4-(2'-Carboxyphenyl)-4-oxobutyric acidChEBI
O-Succinylbenzoic acidChEBI
SuccinylbenzoateChEBI
2-(3-Carboxypropionyl)benzoateGenerator
2-SUCCINYLBENZOic acidGenerator
4-(2'-Carboxyphenyl)-4-oxobutyrateGenerator
Succinylbenzoic acidGenerator
O-SuccinylbenzoateChEBI, KEGG
Chemical FormulaC11H10O5
Average Mass222.1941 Da
Monoisotopic Mass222.05282 Da
IUPAC Name2-(3-carboxypropanoyl)benzoic acid
Traditional NameO-succinylbenzoate
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChI KeyYIVWQNVQRXFZJB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Catalpa ovataPlant
Dendrobium pierardiiPlant
Escherichia coliBacteria
Galium mollugoLOTUS Database
Morinda lucidaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlkyl-phenylketones  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Butyrophenone
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Benzoyl
    • 

  • Aryl alkyl ketone
    • 

  • Gamma-keto acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Keto acid
    • 

  • Benzenoid
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.87ALOGPS
logP1.01ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.61 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB02251  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030362  
KNApSAcK IDC00000743  
Chemspider IDNot Available
KEGG Compound IDC02730  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound955  
PDB IDNot Available
ChEBI ID44788  
Good Scents IDNot Available
References
General ReferencesNot Available