Showing metabocard for 4-Carboxymethyl-2,4-dimethylbut-2-en-1,4 (MMDBc0003636)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:35:21 UTC
Update Date2022-08-31 06:21:16 UTC
Metabolite IDMMDBc0003636
Metabolite Identification
Common Name4-Carboxymethyl-2,4-dimethylbut-2-en-1,4
Description4-Carboxymethyl-2,4-dimethylbut-2-en-1,4 belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review a small amount of articles have been published on 4-Carboxymethyl-2,4-dimethylbut-2-en-1,4.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4ab381588>


  Mrv1652305142123352D          

 12 12  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4ab381588>

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3D SDF for #<Metabolite:0x00007fa4ab381588>

  Mrv1652305142123352D          

 12 12  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003636

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC(C)(CC(O)=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c1-5-3-8(2,4-6(9)10)12-7(5)11/h3H,4H2,1-2H3,(H,9,10)

> <INCHI_KEY>
CUYYJUFSLQRLEZ-UHFFFAOYSA-N

> <FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.164

> <EXACT_MASS>
170.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.075085717707726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.9875058610000003

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.139164318006108

> <JCHEM_PKA_STRONGEST_BASIC>
-6.881176709586977

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
40.6969

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4-dimethyl-5-oxofuran-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4ab381588>
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PDB for #<Metabolite:0x00007fa4ab381588>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.505   4.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.525   5.834   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.012   5.009   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    1    3    7                                                  
CONECT    6    4    9   10                                                  
CONECT    7    5   11   12                                                  
CONECT    8    2    3    4   12                                             
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007fa4ab381588>
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SMILES for #<Metabolite:0x00007fa4ab381588>
CC1=CC(C)(CC(O)=O)OC1=O
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INCHI for #<Metabolite:0x00007fa4ab381588>
InChI=1S/C8H10O4/c1-5-3-8(2,4-6(9)10)12-7(5)11/h3H,4H2,1-2H3,(H,9,10)
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SynonymsNot Available
Molecular FormulaC8H10O4
Average Mass170.164
Monoisotopic Mass170.057908802
IUPAC Name2-(2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid
Traditional Name(2,4-dimethyl-5-oxofuran-2-yl)acetic acid
CAS Registry NumberNot Available
SMILES
CC1=CC(C)(CC(O)=O)OC1=O
InChI Identifier
InChI=1S/C8H10O4/c1-5-3-8(2,4-6(9)10)12-7(5)11/h3H,4H2,1-2H3,(H,9,10)
InChI KeyCUYYJUFSLQRLEZ-UHFFFAOYSA-N