Showing metabocard for Penitricin D (MMDBc0015919)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:40:29 UTC
Update Date2022-08-31 06:40:02 UTC
Metabolite IDMMDBc0015919
Metabolite Identification
Common NamePenitricin D
Description2-hydroxy-3-methylidenecyclopropan-1-one belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. 2-hydroxy-3-methylidenecyclopropan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f922b7d7228>


  Mrv1533004171513432D          

  6  6  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f922b7d7228>

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3D SDF for #<Metabolite:0x00007f922b7d7228>

  Mrv1533004171513432D          

  6  6  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015919

> <DATABASE_NAME>
MIME

> <SMILES>
OC1C(=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O2/c1-2-3(5)4(2)6/h3,5H,1H2

> <INCHI_KEY>
RWCLCTYWAIRJIL-UHFFFAOYSA-N

> <FORMULA>
C4H4O2

> <MOLECULAR_WEIGHT>
84.074

> <EXACT_MASS>
84.021129369

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.58070434999117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-methylidenecyclopropan-1-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.10936254166666667

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.07148795256693

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.179333590575059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7403080656569907

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.1605

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-methylidenecyclopropan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f922b7d7228>
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PDB for #<Metabolite:0x00007f922b7d7228>
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       0.445   3.199   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.659  -0.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    2    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for #<Metabolite:0x00007f922b7d7228>
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SMILES for #<Metabolite:0x00007f922b7d7228>
OC1C(=C)C1=O
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INCHI for #<Metabolite:0x00007f922b7d7228>
InChI=1S/C4H4O2/c1-2-3(5)4(2)6/h3,5H,1H2
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Synonyms
ValueSource
Penitricin-DMeSH
Molecular FormulaC4H4O2
Average Mass84.074
Monoisotopic Mass84.021129369
IUPAC Name2-hydroxy-3-methylidenecyclopropan-1-one
Traditional Name2-hydroxy-3-methylidenecyclopropan-1-one
CAS Registry NumberNot Available
SMILES
OC1C(=C)C1=O
InChI Identifier
InChI=1S/C4H4O2/c1-2-3(5)4(2)6/h3,5H,1H2
InChI KeyRWCLCTYWAIRJIL-UHFFFAOYSA-N