Showing metabocard for 4-Carboxymethyl-2,3-dimethylbut-2-en-1,4 (MMDBc0005382)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:00:50 UTC
Update Date2022-08-31 06:23:44 UTC
Metabolite IDMMDBc0005382
Metabolite Identification
Common Name4-Carboxymethyl-2,3-dimethylbut-2-en-1,4
Description4-Carboxymethyl-2,3-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-2,3-dimethylbut-2-en-1,4.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4dd442c60>


  Mrv1652305152101002D          

 12 12  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    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
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4dd442c60>

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3D SDF for #<Metabolite:0x00007fa4dd442c60>

  Mrv1652305152101002D          

 12 12  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    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
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005382

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(C)C(=O)OC1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h6H,3H2,1-2H3,(H,9,10)

> <INCHI_KEY>
ZACUJTPWYBMFGR-UHFFFAOYSA-N

> <FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.164

> <EXACT_MASS>
170.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.48118744199235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9502904643333331

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.678403042281168

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.142963355258454

> <JCHEM_PKA_STRONGEST_BASIC>
-6.883612004448708

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
40.340700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dimethyl-5-oxo-2H-furan-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4dd442c60>
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PDB for #<Metabolite:0x00007fa4dd442c60>
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       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.014  -4.188   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.577  -3.104   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6    7                                                       
CONECT    4    1    5    6                                                  
CONECT    5    2    4    8                                                  
CONECT    6    3    4   12                                                  
CONECT    7    3    9   10                                                  
CONECT    8    5   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007fa4dd442c60>
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SMILES for #<Metabolite:0x00007fa4dd442c60>
CC1=C(C)C(=O)OC1CC(O)=O
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INCHI for #<Metabolite:0x00007fa4dd442c60>
InChI=1S/C8H10O4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h6H,3H2,1-2H3,(H,9,10)
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SynonymsNot Available
Molecular FormulaC8H10O4
Average Mass170.164
Monoisotopic Mass170.057908802
IUPAC Name2-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid
Traditional Name(3,4-dimethyl-5-oxo-2H-furan-2-yl)acetic acid
CAS Registry NumberNot Available
SMILES
CC1=C(C)C(=O)OC1CC(O)=O
InChI Identifier
InChI=1S/C8H10O4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h6H,3H2,1-2H3,(H,9,10)
InChI KeyZACUJTPWYBMFGR-UHFFFAOYSA-N