Showing metabocard for Cyclotene (MMDBc0033616)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:01 UTC
Update Date2022-08-31 22:37:06 UTC
MiMeDB IDMMDBc0033616
Metabolite Identification
Common NameCyclotene
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f09200e2fd8>


  Mrv1652304272018552D          

  8  8  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f09200e2fd8>

HMDB0303163
     RDKit          3D
2-Hydroxy-3-methyl-2-cyclopenten-1-one
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0098   -0.2421   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.1009   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    0.9886    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    2.1139    0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.7895    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    1.6452    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.6743    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.0988   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -1.0721   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.4846    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.7177   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    2.5711    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.1580    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.9079   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -0.9618   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.1255   -0.2956 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f09200e2fd8>


  Mrv1652304272018552D          

  8  8  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033616

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(O)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3

> <INCHI_KEY>
CFAKWWQIUFSQFU-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.50257635004693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.7661526796666664

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.341905061635345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6421107259681227

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
30.9891

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclotene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f09200e2fd8>

HMDB0303163
     RDKit          3D
2-Hydroxy-3-methyl-2-cyclopenten-1-one
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0098   -0.2421   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.1009   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    0.9886    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    2.1139    0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.7895    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    1.6452    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.6743    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.0988   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -1.0721   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.4846    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.7177   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    2.5711    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.1580    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.9079   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -0.9618   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -2.1255   -0.2956 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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PDB for #<Metabolite:0x00007f09200e2fd8>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.881  -2.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.306   1.675   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.306  -1.675   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    1    2    6                                                  
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f09200e2fd8>

COMPND    HMDB0303163
HETATM    1  C1  UNL     1      -2.010  -0.242  -0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.504  -0.101  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.087   0.989   0.387  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.523   2.114   0.921  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.523   0.790   0.228  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.434   1.645   0.205  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.758  -0.674   0.087  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.468  -1.099  -0.573  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.269  -1.072  -0.764  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.346  -0.485   0.967  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.401   0.718  -0.432  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.322   2.571   0.486  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.767  -1.158   1.101  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.653  -0.908  -0.502  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.518  -0.962  -1.682  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.168  -2.126  -0.296  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   12
CONECT    5    6    6    7
CONECT    7    8   13   14
CONECT    8   15   16
END
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SMILES for #<Metabolite:0x00007f09200e2fd8>

CC1=C(O)C(=O)CC1
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INCHI for #<Metabolite:0x00007f09200e2fd8>

InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
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SynonymsNot Available
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name2-hydroxy-3-methylcyclopent-2-en-1-one
Traditional Namecyclotene
CAS Registry Number80-71-7
SMILES
CC1=C(O)C(=O)CC1
InChI Identifier
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
InChI KeyCFAKWWQIUFSQFU-UHFFFAOYSA-N