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Showing metabocard for 6-Formylumbelliferone (HMDB0039147)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:30:54 UTC
Update Date2023-02-21 17:26:51 UTC
HMDB IDHMDB0039147
Secondary Accession Numbers
  • HMDB39147
Metabolite Identification
Common Name6-Formylumbelliferone
Description6-Formylumbelliferone belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. 6-Formylumbelliferone has been detected, but not quantified in, citrus. This could make 6-formylumbelliferone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Formylumbelliferone.
Structure
Data?1677000411
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039147 (6-Formylumbelliferone)

  Mrv0541 05061310532D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for HMDB0039147 (6-Formylumbelliferone)

HMDB0039147
     RDKit          3D
6-Formylumbelliferone
 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.6902   -0.8212    4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.5455    3.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.3380    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.0298    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.1835   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.4867   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.6862   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    0.5973   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.7847   -4.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.3102   -2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.1039   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -0.1943   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.4149    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -0.7098    1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.4602    3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.0369    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.5485   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    0.9248   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.2705   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.8786    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
 11  5  2  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
 12 19  1  0
 14 20  1  0
M  END
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3D SDF for HMDB0039147 (6-Formylumbelliferone)

  Mrv0541 05061310532D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039147

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=O)C=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O4/c11-5-7-3-6-1-2-10(13)14-9(6)4-8(7)12/h1-5,12H

> <INCHI_KEY>
YYVVBACXPUHKFH-UHFFFAOYSA-N

> <FORMULA>
C10H6O4

> <MOLECULAR_WEIGHT>
190.1522

> <EXACT_MASS>
190.02660868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.558795417425166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-oxo-2H-chromene-6-carbaldehyde

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.842296638333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.692775556809157

> <JCHEM_PKA_STRONGEST_BASIC>
-6.775084514765422

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
50.11350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-oxochromene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0039147 (6-Formylumbelliferone)

HMDB0039147
     RDKit          3D
6-Formylumbelliferone
 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.6902   -0.8212    4.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.5455    3.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.3380    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.0298    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.1835   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.4867   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.6862   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    0.5973   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.7847   -4.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.3102   -2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.1039   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -0.1943   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.4149    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -0.7098    1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.4602    3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.0369    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.5485   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    0.9248   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.2705   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.8786    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
 11  5  2  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
 12 19  1  0
 14 20  1  0
M  END
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PDB for HMDB0039147 (6-Formylumbelliferone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   10                                                       
CONECT    3    6    7                                                       
CONECT    4    8    9                                                       
CONECT    5    7   11                                                       
CONECT    6    1    3    9                                                  
CONECT    7    3    5    8                                                  
CONECT    8    4    7   12                                                  
CONECT    9    4    6   14                                                  
CONECT   10    2   13   14                                                  
CONECT   11    5                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0039147 (6-Formylumbelliferone)

COMPND    HMDB0039147
HETATM    1  O1  UNL     1      -0.690  -0.821   4.019  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.118  -0.546   3.125  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.187  -0.338   1.731  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.873  -0.030   0.855  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.672   0.183  -0.489  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.733   0.487  -1.337  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.451   0.686  -2.669  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.176   0.597  -3.181  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.066   0.785  -4.413  1.00  0.00           O  
HETATM   10  O3  UNL     1      -0.783   0.310  -2.342  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.587   0.104  -1.041  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.625  -0.194  -0.203  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.427  -0.415   1.179  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.528  -0.710   1.949  1.00  0.00           O  
HETATM   15  H1  UNL     1       1.168  -0.460   3.479  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.876   0.037   1.276  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.710   0.549  -0.910  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.254   0.925  -3.360  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.635  -0.270  -0.577  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.502  -0.879   2.908  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4   13
CONECT    4    5   16
CONECT    5    6   11   11
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   20
END
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SMILES for HMDB0039147 (6-Formylumbelliferone)

OC1=C(C=O)C=C2C=CC(=O)OC2=C1
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INCHI for HMDB0039147 (6-Formylumbelliferone)

InChI=1S/C10H6O4/c11-5-7-3-6-1-2-10(13)14-9(6)4-8(7)12/h1-5,12H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Formyl-7-hydroxy-2H-1-benzopyran-2-oneHMDB
6-Formyl-7-hydroxycoumarinHMDB
Chemical FormulaC10H6O4
Average Molecular Weight190.1522
Monoisotopic Molecular Weight190.02660868
IUPAC Name7-hydroxy-2-oxo-2H-chromene-6-carbaldehyde
Traditional Name7-hydroxy-2-oxochromene-6-carbaldehyde
CAS Registry NumberNot Available
SMILES
OC1=C(C=O)C=C2C=CC(=O)OC2=C1
InChI Identifier
InChI=1S/C10H6O4/c11-5-7-3-6-1-2-10(13)14-9(6)4-8(7)12/h1-5,12H
InChI KeyYYVVBACXPUHKFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Aryl-aldehyde
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB018667
KNApSAcK IDC00019872
Chemspider ID29320104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14213968
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .