Showing metabocard for Terreinlactone B (MMDBc0027800)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 17:28:07 UTC
Update Date2022-08-31 06:53:04 UTC
Metabolite IDMMDBc0027800
Metabolite Identification
Common NameTerreinlactone B
Description(E)-4-(propen-1-yl)-5,6-dihydro-2H-pyran-2-one 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 (E)-4-(propen-1-yl)-5,6-dihydro-2H-pyran-2-one.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9250e499b0>


  Mrv1652305152119282D          

 12 12  0  0  0  0            999 V2000
   -1.4289   -1.6500    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
   -0.7145   -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
    1.4289    0.0000    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
   -0.0000    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  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9250e499b0>

Download
3D SDF for #<Metabolite:0x00007f9250e499b0>

  Mrv1652305152119282D          

 12 12  0  0  0  0            999 V2000
   -1.4289   -1.6500    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
   -0.7145   -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
    1.4289    0.0000    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
   -0.0000    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  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027800

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])C1=CC(=O)OCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-2-3-7-4-5-10-8(9)6-7/h2-3,6H,4-5H2,1H3/b3-2+

> <INCHI_KEY>
KUOMSAOBPORCBU-NSCUHMNNSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.166

> <EXACT_MASS>
138.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.819141012172317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-prop-1-en-1-yl]-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.5958537386666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.464505303880483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.81851601890267

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.60300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-prop-1-en-1-yl]-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9250e499b0>
Download
PDB for #<Metabolite:0x00007f9250e499b0>
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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   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      -0.000  -3.080   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0      -2.667   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    7   12                                                  
CONECT    4    5    7                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    3    4    6                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    5    8                                                       
CONECT   11    2                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for #<Metabolite:0x00007f9250e499b0>
Download
SMILES for #<Metabolite:0x00007f9250e499b0>
[H]\C(C)=C(\[H])C1=CC(=O)OCC1
Download
INCHI for #<Metabolite:0x00007f9250e499b0>
InChI=1S/C8H10O2/c1-2-3-7-4-5-10-8(9)6-7/h2-3,6H,4-5H2,1H3/b3-2+
Download
SynonymsNot Available
Molecular FormulaC8H10O2
Average Mass138.166
Monoisotopic Mass138.068079562
IUPAC Name4-[(1E)-prop-1-en-1-yl]-5,6-dihydro-2H-pyran-2-one
Traditional Name4-[(1E)-prop-1-en-1-yl]-5,6-dihydropyran-2-one
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C1=CC(=O)OCC1
InChI Identifier
InChI=1S/C8H10O2/c1-2-3-7-4-5-10-8(9)6-7/h2-3,6H,4-5H2,1H3/b3-2+
InChI KeyKUOMSAOBPORCBU-NSCUHMNNSA-N