Showing metabocard for Rimboxa (MMDBc0017968)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:15:18 UTC
Update Date2022-08-31 06:43:17 UTC
Metabolite IDMMDBc0017968
Metabolite Identification
Common NameRimboxa
DescriptionRimboxa belongs to the class of organic compounds known as oxathiolanes. Oxathiolanes are compounds containing an oxathiolane moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, a sulfur atom, and three carbon atoms. Isomers of oxaphospholane include meta-oxathiolane, and ortho-oxathiolane. Based on a literature review very few articles have been published on Rimboxa.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecac94c2a8>


  Mrv1652305152110152D          

  9  9  0  0  0  0            999 V2000
   -0.1673    1.4888    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
    1.2352    0.6294    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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecac94c2a8>

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3D SDF for #<Metabolite:0x00007fecac94c2a8>

  Mrv1652305152110152D          

  9  9  0  0  0  0            999 V2000
   -0.1673    1.4888    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
    1.2352    0.6294    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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017968

> <DATABASE_NAME>
MIME

> <SMILES>
CS1(O)(=O)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4S/c1-9(6,7)3-2-4(5)8-9/h2-3H2,1H3,(H,6,7)

> <INCHI_KEY>
LMGKXMPKANQKTB-UHFFFAOYSA-N

> <FORMULA>
C4H8O4S

> <MOLECULAR_WEIGHT>
152.16

> <EXACT_MASS>
152.014329912

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.407397222682535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methyl-1,2lambda6-oxathiolane-2,5-dione

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.2197999999999998

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0000000002879093

> <JCHEM_PKA_STRONGEST_BASIC>
-7.178528572661948

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
30.394099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-methyl-1,2lambda6-oxathiolane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecac94c2a8>
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PDB for #<Metabolite:0x00007fecac94c2a8>
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      -0.312   2.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.432   2.779   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       1.060   2.080   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2    5    8                                                  
CONECT    5    4                                                            
CONECT    6    9                                                            
CONECT    7    9                                                            
CONECT    8    4    9                                                       
CONECT    9    1    3    6    7                                             
CONECT    9    8                                        
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00007fecac94c2a8>
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SMILES for #<Metabolite:0x00007fecac94c2a8>
CS1(O)(=O)CCC(=O)O1
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INCHI for #<Metabolite:0x00007fecac94c2a8>
InChI=1S/C4H8O4S/c1-9(6,7)3-2-4(5)8-9/h2-3H2,1H3,(H,6,7)
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SynonymsNot Available
Molecular FormulaC4H8O4S
Average Mass152.16
Monoisotopic Mass152.014329912
IUPAC Name2-hydroxy-2-methyl-1,2lambda6-oxathiolane-2,5-dione
Traditional Name2-hydroxy-2-methyl-1,2lambda6-oxathiolane-2,5-dione
CAS Registry NumberNot Available
SMILES
CS1(O)(=O)CCC(=O)O1
InChI Identifier
InChI=1S/C4H8O4S/c1-9(6,7)3-2-4(5)8-9/h2-3H2,1H3,(H,6,7)
InChI KeyLMGKXMPKANQKTB-UHFFFAOYSA-N