Showing metabocard for 2-Dehydropantolactone (MMDBc0033163)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:15 UTC
Update Date2022-08-31 22:26:53 UTC
Metabolite IDMMDBc0033163
Metabolite Identification
Common Name2-Dehydropantolactone
Description2-Dehydropantolactone is converted to (R)-pantolactone in the phosphopantothenate biosynthesis pathway. The product of this pathway, D-4'-phosphopantothenate, is the universal precursor for the synthesis of the 4'-phosphopantetheine moiety of coenzyme A and acyl carrier protein. Only plants and microorganisms can synthesize pantothenate de novo. [Biocyc PWY-3961]
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055d24a15aa00>

Structure #1
  Mrv0541 02241206302D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    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
    1.2352    0.6294    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
    2.0198    0.8843    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
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055d24a15aa00>

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3D SDF for #<Metabolite:0x000055d24a15aa00>
Structure #1
  Mrv0541 02241206302D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    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
    1.2352    0.6294    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
    2.0198    0.8843    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
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033163

> <DATABASE_NAME>
MIME

> <SMILES>
CC1(C)COC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

> <INCHI_KEY>
HRTOQFBQOFIFEE-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.030223879659617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-dimethyloxolane-2,3-dione

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.4824436820000004

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.772833971009851

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
29.974600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketopantolactone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055d24a15aa00>
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PDB for #<Metabolite:0x000055d24a15aa00>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.029   3.224   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    6    9                                                       
CONECT    4    5    6    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    1    2    3    4                                             
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x000055d24a15aa00>
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SMILES for #<Metabolite:0x000055d24a15aa00>
CC1(C)COC(=O)C1=O
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INCHI for #<Metabolite:0x000055d24a15aa00>
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3
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Synonyms
ValueSource
2-Dehydropantoyl lactoneChEBI
Dihydro-4,4-dimethyl-2,3-furandioneChEBI
KetopantolactoneMeSH
keto-PantoyllactoneMeSH
Ketopantoyl lactoneMeSH
2-DehydropantolactoneKEGG
Molecular FormulaC6H8O3
Average Mass128.1259
Monoisotopic Mass128.047344122
IUPAC Name4,4-dimethyloxolane-2,3-dione
Traditional Nameketopantolactone
CAS Registry Number13031-04-4
SMILES
CC1(C)COC(=O)C1=O
InChI Identifier
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3
InChI KeyHRTOQFBQOFIFEE-UHFFFAOYSA-N