Showing metabocard for Erinapyrone B (MMDBc0013364)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:41:02 UTC
Update Date2022-12-15 22:51:44 UTC
Metabolite IDMMDBc0013364
Metabolite Identification
Common NameErinapyrone B
DescriptionERINAPYRONE B belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on ERINAPYRONE B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e5d038a0>


  Mrv1652305152106412D          

 11 11  0  0  1  0            999 V2000
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  6  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
  7 11  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e5d038a0>

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3D SDF for #<Metabolite:0x00007f46e5d038a0>

  Mrv1652305152106412D          

 11 11  0  0  1  0            999 V2000
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  6  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
  7 11  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013364

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CO)CC(=O)C=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3/t7-/m1/s1

> <INCHI_KEY>
ULVSURGNEAHOBK-SSDOTTSWSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.202692821801834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyran-4-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.23466607266666653

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.60639581988665

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.61888115174338

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9552018387817416

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.493300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46e5d038a0>
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PDB for #<Metabolite:0x00007f46e5d038a0>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    5    6                                                       
CONECT    3    6    7                                                       
CONECT    4    7    8                                                       
CONECT    5    1    2   10                                                  
CONECT    6    2    3    9                                                  
CONECT    7    3    4   10   11                                             
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    5    7                                                       
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007f46e5d038a0>
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SMILES for #<Metabolite:0x00007f46e5d038a0>
[H][C@]1(CO)CC(=O)C=C(C)O1
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INCHI for #<Metabolite:0x00007f46e5d038a0>
InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3/t7-/m1/s1
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SynonymsNot Available
Molecular FormulaC7H10O3
Average Mass142.154
Monoisotopic Mass142.062994182
IUPAC Name(2R)-2-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyran-4-one
Traditional Name(2R)-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)CC(=O)C=C(C)O1
InChI Identifier
InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3/t7-/m1/s1
InChI KeyULVSURGNEAHOBK-SSDOTTSWSA-N