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Showing metabocard for Dihydroptaeroxylin (HMDB0341154)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:23:18 UTC
Update Date2022-11-24 00:09:12 UTC
HMDB IDHMDB0341154
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroptaeroxylin
DescriptionDIHYDROPTAEROXYLIN belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Based on a literature review very few articles have been published on DIHYDROPTAEROXYLIN.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341154 (Dihydroptaeroxylin)


  Mrv1652309092222012D          

 19 21  0  0  0  0            999 V2000
   -0.9192    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -0.3308    0.0000 C   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
  6  7  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
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3D MOL for HMDB0341154 (Dihydroptaeroxylin)

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3D SDF for HMDB0341154 (Dihydroptaeroxylin)

  Mrv1652309092222012D          

 19 21  0  0  0  0            999 V2000
   -0.9192    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -0.3308    0.0000 C   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
  6  7  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341154

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2=C(O)C3=C(OC(C)=CC3=O)C=C2OC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O4/c1-8-3-4-10-12(18-7-8)6-13-14(15(10)17)11(16)5-9(2)19-13/h5-6,8,17H,3-4,7H2,1-2H3

> <INCHI_KEY>
XSGWRNKNCNDJLK-UHFFFAOYSA-N

> <FORMULA>
C15H16O4

> <MOLECULAR_WEIGHT>
260.289

> <EXACT_MASS>
260.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.805438447982088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2,8-dimethyl-4H,6H,7H,8H,9H-oxepino[3,2-g]chromen-4-one

> <JCHEM_LOGP>
3.354315344666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.11988739791095

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.694941862307717

> <JCHEM_PKA_STRONGEST_BASIC>
-4.746268731014376

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
72.53450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,8-dimethyl-6H,7H,8H,9H-oxepino[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341154 (Dihydroptaeroxylin)
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PDB for HMDB0341154 (Dihydroptaeroxylin)
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      -1.716   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.176   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.492   2.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.994   2.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.198   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.532   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.532   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.865   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.865  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.199  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.533  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.866  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.533   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.199   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.199   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.532  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.198   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.994  -0.960   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.492  -0.617   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16    9   17                                                       
CONECT   17   16    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for HMDB0341154 (Dihydroptaeroxylin)
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SMILES for HMDB0341154 (Dihydroptaeroxylin)
CC1CCC2=C(O)C3=C(OC(C)=CC3=O)C=C2OC1
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INCHI for HMDB0341154 (Dihydroptaeroxylin)
InChI=1S/C15H16O4/c1-8-3-4-10-12(18-7-8)6-13-14(15(10)17)11(16)5-9(2)19-13/h5-6,8,17H,3-4,7H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H16O4
Average Molecular Weight260.289
Monoisotopic Molecular Weight260.104858995
IUPAC Name5-hydroxy-2,8-dimethyl-4H,6H,7H,8H,9H-oxepino[3,2-g]chromen-4-one
Traditional Name5-hydroxy-2,8-dimethyl-6H,7H,8H,9H-oxepino[3,2-g]chromen-4-one
CAS Registry NumberNot Available
SMILES
CC1CCC2=C(O)C3=C(OC(C)=CC3=O)C=C2OC1
InChI Identifier
InChI=1S/C15H16O4/c1-8-3-4-10-12(18-7-8)6-13-14(15(10)17)11(16)5-9(2)19-13/h5-6,8,17H,3-4,7H2,1-2H3
InChI KeyXSGWRNKNCNDJLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzoxepines  
Sub ClassNot Available
Direct ParentBenzoxepines  
Alternative Parents
Substituents
  • Benzoxepine
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Pyranone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.35ChemAxon
pKa (Strongest Acidic)7.69ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.53 m³·mol⁻¹ChemAxon
Polarizability27.81 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 ID532477  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound612556  
PDB IDNot Available
ChEBI ID91955  
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  ]