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Showing metabocard for Pseudoplacodiolic acid (HMDB0341192)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:36:16 UTC
Update Date2022-09-22 18:35:05 UTC
HMDB IDHMDB0341192
Secondary Accession NumbersNone
Metabolite Identification
Common NamePseudoplacodiolic acid
DescriptionPseudoplacodiolic acid belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Based on a literature review a significant number of articles have been published on Pseudoplacodiolic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341192 (Pseudoplacodiolic acid)


  Mrv1652309092222142D          

 27 29  0  0  0  0            999 V2000
    2.1598    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341192 (Pseudoplacodiolic acid)

Download
3D SDF for HMDB0341192 (Pseudoplacodiolic acid)

  Mrv1652309092222142D          

 27 29  0  0  0  0            999 V2000
    2.1598    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341192

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CC(=O)C(C(C)=O)=C(O)C1(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)16-13(15(7)24)18(4)17(25)11(8(2)20)10(22)6-19(18,26-5)27-16/h23-25H,6H2,1-5H3

> <INCHI_KEY>
HCSONWDCGXFSJK-UHFFFAOYSA-N

> <FORMULA>
C19H20O8

> <MOLECULAR_WEIGHT>
376.361

> <EXACT_MASS>
376.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6733516826013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10-diacetyl-3,11,13-trihydroxy-7-methoxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,10,12-tetraen-5-one

> <JCHEM_LOGP>
2.306292577999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.001498645525656

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4732638758419423

> <JCHEM_PKA_STRONGEST_BASIC>
-4.256071148607341

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
95.16479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,10-diacetyl-3,11,13-trihydroxy-7-methoxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,10,12-tetraen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341192 (Pseudoplacodiolic acid)
Download
PDB for HMDB0341192 (Pseudoplacodiolic 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  C   UNK     0       4.032   4.451   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.176   3.421   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.947  -1.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.454  -1.199   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.471  -2.984   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.935  -2.159   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.754  -0.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.382   3.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.124   4.019   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13   27                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    3   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   15   27                                                  
CONECT   27   26    3                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

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3D PDB for HMDB0341192 (Pseudoplacodiolic acid)
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SMILES for HMDB0341192 (Pseudoplacodiolic acid)
COC12CC(=O)C(C(C)=O)=C(O)C1(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1O2
Download
INCHI for HMDB0341192 (Pseudoplacodiolic acid)
InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)16-13(15(7)24)18(4)17(25)11(8(2)20)10(22)6-19(18,26-5)27-16/h23-25H,6H2,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PseudoplacodiolateGenerator
Chemical FormulaC19H20O8
Average Molecular Weight376.361
Monoisotopic Molecular Weight376.115817604
IUPAC Name4,10-diacetyl-3,11,13-trihydroxy-7-methoxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,10,12-tetraen-5-one
Traditional Name4,10-diacetyl-3,11,13-trihydroxy-7-methoxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,10,12-tetraen-5-one
CAS Registry NumberNot Available
SMILES
COC12CC(=O)C(C(C)=O)=C(O)C1(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1O2
InChI Identifier
InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)16-13(15(7)24)18(4)17(25)11(8(2)20)10(22)6-19(18,26-5)27-16/h23-25H,6H2,1-5H3
InChI KeyHCSONWDCGXFSJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassAcetophenones  
Direct ParentAcetophenones  
Alternative Parents
Substituents
  • Acetophenone
    • 

  • Coumaran
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Ketal
    • 

  • Cyclohexenone
    • 

  • Vinylogous acid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Enol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • 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
logP2.31ChemAxon
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.16 m³·mol⁻¹ChemAxon
Polarizability36.67 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
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected 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 ID285540  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound322494  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]