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Showing metabocard for Corey lactone aldehyde benzoic acid (HMDB0341298)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:15:28 UTC
Update Date2022-09-22 18:34:46 UTC
HMDB IDHMDB0341298
Secondary Accession NumbersNone
Metabolite Identification
Common NameCorey lactone aldehyde benzoic acid
DescriptionCorey lactone aldehyde benzoic acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on Corey lactone aldehyde benzoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341298 (Corey lactone aldehyde benzoic acid)

  Mrv1652309092222532D          

 20 22  0  0  1  0            999 V2000
   -0.0404   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
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3D MOL for HMDB0341298 (Corey lactone aldehyde benzoic acid)

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3D SDF for HMDB0341298 (Corey lactone aldehyde benzoic acid)
  Mrv1652309092222532D          

 20 22  0  0  1  0            999 V2000
   -0.0404   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341298

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1

> <INCHI_KEY>
NDHMOBCVFGMXRK-FVCCEPFGSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.084123551

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.973331731773925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4R,5R,6aS)-4-formyl-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl benzoate

> <JCHEM_LOGP>
1.245718685666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.487806171588556

> <JCHEM_PKA_STRONGEST_BASIC>
-6.526734280927879

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
68.52870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4R,5R,6aS)-4-formyl-2-oxo-hexahydrocyclopenta[b]furan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341298 (Corey lactone aldehyde benzoic acid)
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PDB for HMDB0341298 (Corey lactone aldehyde benzoic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.075  -3.143   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.845  -1.810   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.075  -0.476   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.924   3.379   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.299  -1.722   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.744  -0.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.385  -1.810   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.155  -3.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.695  -3.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.465  -1.810   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.695  -0.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.155  -0.476   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13    8   11   14                                                  
CONECT   14   13    4                                                       
CONECT   15    2   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for HMDB0341298 (Corey lactone aldehyde benzoic acid)
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SMILES for HMDB0341298 (Corey lactone aldehyde benzoic acid)
O=C[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)C1=CC=CC=C1
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INCHI for HMDB0341298 (Corey lactone aldehyde benzoic acid)
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Corey lactone aldehyde benzoateGenerator
Chemical FormulaC15H14O5
Average Molecular Weight274.272
Monoisotopic Molecular Weight274.084123551
IUPAC Name(3aR,4R,5R,6aS)-4-formyl-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
Traditional Name(3aR,4R,5R,6aS)-4-formyl-2-oxo-hexahydrocyclopenta[b]furan-5-yl benzoate
CAS Registry NumberNot Available
SMILES
O=C[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1
InChI KeyNDHMOBCVFGMXRK-FVCCEPFGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acid esters  
Alternative Parents
Substituents
  • Benzoate ester
    • 

  • Benzoyl
    • 

  • Gamma butyrolactone
    • 

  • Oxolane
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
PropertyValueSource
logP1.25ChemAxon
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.53 m³·mol⁻¹ChemAxon
Polarizability26.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9175436  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11000244  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]