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Showing metabocard for Anemonin (HMDB0341288)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:12:00 UTC
Update Date2022-09-22 18:34:45 UTC
HMDB IDHMDB0341288
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnemonin
Description1,7-dioxadispiro[4.0.4⁶.2⁵]dodeca-3,9-diene-2,8-dione belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 1,7-dioxadispiro[4.0.4⁶.2⁵]dodeca-3,9-diene-2,8-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341288 (Anemonin)


  Mrv1533004171514082D          

 14 16  0  0  0  0            999 V2000
    4.6467    1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.0144    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
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3D MOL for HMDB0341288 (Anemonin)

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3D SDF for HMDB0341288 (Anemonin)

  Mrv1533004171514082D          

 14 16  0  0  0  0            999 V2000
    4.6467    1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.0144    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341288

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1OC2(CCC22OC(=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2

> <INCHI_KEY>
JLUQTCXCAFSSLD-UHFFFAOYSA-N

> <FORMULA>
C10H8O4

> <MOLECULAR_WEIGHT>
192.17

> <EXACT_MASS>
192.042258738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.861442796347212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dioxadispiro[4.0.4⁶.2⁵]dodeca-3,9-diene-2,8-dione

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.2745752679999998

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.534645713928027

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
47.186400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anemonin

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341288 (Anemonin)
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PDB for HMDB0341288 (Anemonin)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       8.674   2.912   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.153   2.671   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.454   1.299   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.933   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.933   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.393  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.393   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.872   1.299   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.172   2.671   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.349   2.912   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.261   3.760   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.634   3.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.692   3.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.064   3.760   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   13                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    4    8   12                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7                                                       
CONECT   13    4   14                                                       
CONECT   14   13    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

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3D PDB for HMDB0341288 (Anemonin)
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SMILES for HMDB0341288 (Anemonin)
O=C1OC2(CCC22OC(=O)C=C2)C=C1
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INCHI for HMDB0341288 (Anemonin)
InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H8O4
Average Molecular Weight192.17
Monoisotopic Molecular Weight192.042258738
IUPAC Name1,7-dioxadispiro[4.0.4⁶.2⁵]dodeca-3,9-diene-2,8-dione
Traditional Nameanemonin
CAS Registry NumberNot Available
SMILES
O=C1OC2(CCC22OC(=O)C=C2)C=C1
InChI Identifier
InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
InChI KeyJLUQTCXCAFSSLD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
    • 

  • 2-furanone
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP0.54ALOGPS
logP1.27ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.19 m³·mol⁻¹ChemAxon
Polarizability17.86 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10496  
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  ]