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Showing metabocard for Meconine (HMDB0032652)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:00 UTC
Update Date2023-02-21 17:22:34 UTC
HMDB IDHMDB0032652
Secondary Accession Numbers
  • HMDB32652
Metabolite Identification
Common NameMeconine
DescriptionMeconine, also known as meconic lactone or mekonin, belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. Based on a literature review very few articles have been published on Meconine.
Structure
Data?1677000154
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032652 (Meconine)

  Mrv0541 05061306372D          

 14 15  0  0  0  0            999 V2000
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032652 (Meconine)

HMDB0032652
     RDKit          3D
Meconine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.2596   -1.2754    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.2545    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -0.4634    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -1.6946   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -1.8730   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -0.8219   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.4028    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.5908    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.8025    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    2.8747    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.2770    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.4724    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.5707    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.7252   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -2.0565    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -1.7826   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.7948    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.5107   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.8246   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    2.6074   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    3.8087    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    3.0589    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -1.4718    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -0.9168   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8  3  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0032652 (Meconine)

  Mrv0541 05061306372D          

 14 15  0  0  0  0            999 V2000
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032652

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(COC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3

> <INCHI_KEY>
ORFFGRQMMWVHIB-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.8267418416937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.2126075500000002

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.215941430384984

> <JCHEM_PKA_STRONGEST_BASIC>
-4.628505541841565

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
49.56430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meconin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032652 (Meconine)

HMDB0032652
     RDKit          3D
Meconine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.2596   -1.2754    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.2545    0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -0.4634    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -1.6946   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -1.8730   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -0.8219   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.4028    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.5908    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.8025    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    2.8747    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.2770    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.4724    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.5707    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.7252   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -2.0565    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -1.7826   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.7948    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -2.5107   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.8246   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    2.6074   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    3.8087    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    3.0589    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -1.4718    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -0.9168   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  8  3  1  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0032652 (Meconine)

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       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.173   2.843   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    6   14                                                       
CONECT    6    3    5    8                                                  
CONECT    7    4    9   12                                                  
CONECT    8    6    9   10                                                  
CONECT    9    7    8   13                                                  
CONECT   10    8   11   14                                                  
CONECT   11   10                                                            
CONECT   12    1    7                                                       
CONECT   13    2    9                                                       
CONECT   14    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0032652 (Meconine)

COMPND    HMDB0032652
HETATM    1  C1  UNL     1       3.260  -1.275   0.153  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.311  -0.254   0.393  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.956  -0.463   0.190  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.528  -1.695  -0.255  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.824  -1.873  -0.447  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.706  -0.822  -0.191  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.260   0.403   0.254  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.112   0.591   0.451  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.561   1.802   0.892  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.935   2.875   0.054  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.415   1.277   0.425  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.424   2.472   0.815  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.551   0.571   0.081  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.175  -0.725  -0.305  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.247  -2.056   0.931  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.106  -1.783  -0.824  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.272  -0.795   0.073  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.235  -2.511  -0.451  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.183  -2.825  -0.794  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.775   2.607  -1.008  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.419   3.809   0.355  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.023   3.059   0.207  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.692  -1.472   0.361  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.508  -0.917  -1.358  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   14
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   20   21   22
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   23   24
END
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SMILES for HMDB0032652 (Meconine)

COC1=C(OC)C2=C(COC2=O)C=C1
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INCHI for HMDB0032652 (Meconine)

InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6,7-Dimethoxy-1(3H)-isobenzofuranoneHMDB
6,7-Dimethoxy-2-benzofuran-1(3H)-oneHMDB
6,7-Dimethoxy-3H-isobenzofuran-1-oneHMDB
6,7-Dimethoxy-phthalideHMDB
6,7-DimethoxyphthalideHMDB
MaconineHMDB
Meconic lactoneHMDB
MeconinHMDB
MekoninHMDB
OpianylHMDB
Chemical FormulaC10H10O4
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
IUPAC Name6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
Traditional Namemeconin
CAS Registry Number569-31-3
SMILES
COC1=C(OC)C2=C(COC2=O)C=C1
InChI Identifier
InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
InChI KeyORFFGRQMMWVHIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassIsobenzofuranones
Direct ParentPhthalides
Alternative Parents
Substituents
  • Phthalide
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point102.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.5 mg/mL at 25 °CNot 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 IDFDB010602
KNApSAcK IDC00051520
Chemspider ID61717
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68437
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.. .