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Showing metabocard for Noreugenin (HMDB0303562)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:50:00 UTC
Update Date2021-09-24 02:50:00 UTC
HMDB IDHMDB0303562
Secondary Accession NumbersNone
Metabolite Identification
Common NameNoreugenin
DescriptionNoreugenin, also known as 5,7-dihydroxy-2-methyl-4h-1-benzopyran-4-one, is a member of the class of compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Noreugenin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Noreugenin can be found in carrot and wild carrot, which makes noreugenin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303562 (Noreugenin)

  Mrv0541 02241216372D          

 14 15  0  0  0  0            999 V2000
    0.7143    1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2367    0.0000 O   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
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303562 (Noreugenin)

HMDB0303562
     RDKit          3D
Noreugenin
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5344   -0.8325    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.2903    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.0482   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    1.5513   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    2.7610   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.6972   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    1.1329   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    2.4323   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.2207   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -1.1012    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -2.0169    0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.5150    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -0.6388    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.1141    0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.6495   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.0636   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.2013    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.7035   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    3.2671   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    0.5956   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -2.4221   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -2.5644    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0303562 (Noreugenin)

  Mrv0541 02241216372D          

 14 15  0  0  0  0            999 V2000
    0.7143    1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2367    0.0000 O   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
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303562

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3

> <INCHI_KEY>
NCUJRUDLFCGVOE-UHFFFAOYSA-N

> <FORMULA>
C10H8O4

> <MOLECULAR_WEIGHT>
192.1681

> <EXACT_MASS>
192.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.449787245098534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.914422626

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.337228751450711

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.65454636143201

> <JCHEM_PKA_STRONGEST_BASIC>
-5.173827739053288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.06900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-methylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303562 (Noreugenin)

HMDB0303562
     RDKit          3D
Noreugenin
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5344   -0.8325    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.2903    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.0482   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    1.5513   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    2.7610   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.6972   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    1.1329   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    2.4323   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.2207   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -1.1012    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -2.0169    0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.5150    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -0.6388    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.1141    0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.6495   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.0636   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.2013    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.7035   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    3.2671   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    0.5956   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -2.4221   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -2.5644    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0303562 (Noreugenin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.333   2.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.333   0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.668   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.000  -2.309   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.333   2.309   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.333  -2.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001  -1.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001   0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.333   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.668  -0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.668  -1.541   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.000  -2.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.333  -2.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4                                                            
CONECT    6   10                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9   14                                                  
CONECT    9    2    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0303562 (Noreugenin)

COMPND    HMDB0303562
HETATM    1  C1  UNL     1       3.534  -0.833   0.184  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.148  -0.290   0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.975   1.048  -0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.676   1.551  -0.150  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.507   2.761  -0.305  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.394   0.697  -0.052  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.717   1.133  -0.122  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.028   2.432  -0.290  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.786   0.221  -0.017  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.481  -1.101   0.155  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.534  -2.017   0.260  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.179  -1.515   0.221  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.106  -0.639   0.121  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.137  -1.114   0.194  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.591  -1.650  -0.564  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.275  -0.064  -0.030  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.738  -1.201   1.225  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.825   1.703  -0.146  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.589   3.267  -0.392  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.790   0.596  -0.075  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.860  -2.422  -0.603  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.944  -2.564   0.357  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   19
CONECT    9   10   10   20
CONECT   10   11   12
CONECT   11   21
CONECT   12   13   13   22
CONECT   13   14
END
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SMILES for HMDB0303562 (Noreugenin)

CC1=CC(=O)C2=C(O1)C=C(O)C=C2O
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INCHI for HMDB0303562 (Noreugenin)

InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5,7-Dihydroxy-2-methyl-4H-1-benzopyran-4-oneChEBI
Chemical FormulaC10H8O4
Average Molecular Weight192.1681
Monoisotopic Molecular Weight192.042258744
IUPAC Name5,7-dihydroxy-2-methyl-4H-chromen-4-one
Traditional Name5,7-dihydroxy-2-methylchromen-4-one
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)C2=C(O1)C=C(O)C=C2O
InChI Identifier
InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3
InChI KeyNCUJRUDLFCGVOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
Predicted Chromatographic Properties
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 IDFDB015544
KNApSAcK IDNot Available
Chemspider ID4524784
KEGG Compound IDC20462
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID67375
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1727101
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available