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Showing metabocard for 3-Butylidene-7-hydroxyphthalide sulfate (HMDB0341066)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:06:21 UTC
Update Date2022-08-24 16:06:21 UTC
HMDB IDHMDB0341066
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Butylidene-7-hydroxyphthalide sulfate
Description3-Butylidene-7-hydroxyphthalide sulfate belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. Based on a literature review very few articles have been published on 3-Butylidene-7-hydroxyphthalide sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)


  Mrv1652308242218422D          

 19 20  0  0  0  0            999 V2000
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
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3D MOL for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)

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3D SDF for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)

  Mrv1652308242218422D          

 19 20  0  0  0  0            999 V2000
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341066

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC=C1OC(=O)C2=C(OS(O)(=O)=O)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O6S/c1-2-3-6-9-8-5-4-7-10(18-19(14,15)16)11(8)12(13)17-9/h4-7H,2-3H2,1H3,(H,14,15,16)

> <INCHI_KEY>
KMXMKWHYDFRGDK-UHFFFAOYSA-N

> <FORMULA>
C12H12O6S

> <MOLECULAR_WEIGHT>
284.28

> <EXACT_MASS>
284.03545928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.75347898796233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-butylidene-3-oxo-1,3-dihydro-2-benzofuran-4-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
2.2450495599999996

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3248068555432058

> <JCHEM_PKA_STRONGEST_BASIC>
-7.173733596421837

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
68.24880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-butylidene-3-oxo-2-benzofuran-4-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)
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PDB for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)
HEADER    PROTEIN                                 24-AUG-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-AUG-22         0                                  
HETATM    1  C   UNK     0       3.235  -7.767   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       3.590   2.547   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       2.257   3.317   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.360   3.881   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.820   1.213   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)
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SMILES for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)
CCCC=C1OC(=O)C2=C(OS(O)(=O)=O)C=CC=C12
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INCHI for HMDB0341066 (3-Butylidene-7-hydroxyphthalide sulfate)
InChI=1S/C12H12O6S/c1-2-3-6-9-8-5-4-7-10(18-19(14,15)16)11(8)12(13)17-9/h4-7H,2-3H2,1H3,(H,14,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Butylidene-7-hydroxyphthalide sulfuric acidGenerator
3-Butylidene-7-hydroxyphthalide sulphateGenerator
3-Butylidene-7-hydroxyphthalide sulphuric acidGenerator
Chemical FormulaC12H12O6S
Average Molecular Weight284.28
Monoisotopic Molecular Weight284.03545928
IUPAC Name(1-butylidene-3-oxo-1,3-dihydro-2-benzofuran-4-yl)oxidanesulfonic acid
Traditional Name(1-butylidene-3-oxo-2-benzofuran-4-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCCC=C1OC(=O)C2=C(OS(O)(=O)=O)C=CC=C12
InChI Identifier
InChI=1S/C12H12O6S/c1-2-3-6-9-8-5-4-7-10(18-19(14,15)16)11(8)12(13)17-9/h4-7H,2-3H2,1H3,(H,14,15,16)
InChI KeyKMXMKWHYDFRGDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsocoumarans  
Sub ClassIsobenzofuranones  
Direct ParentIsobenzofuranones  
Alternative Parents
Substituents
  • Isobenzofuranone
    • 

  • Arylsulfate
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Enol ester
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot 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
logP0.61ALOGPS
logP2.25ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.25 m³·mol⁻¹ChemAxon
Polarizability26.75 ųChemAxon
Number of Rings2ChemAxon
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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available