Showing metabocard for Autoinducer III (MMDBc0028318)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 17:58:01 UTC
Update Date2022-08-31 06:53:48 UTC
Metabolite IDMMDBc0028318
Metabolite Identification
Common NameAutoinducer III
Description3,6-dimethyl-3,4-dihydropyrazin-2-ol belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle. Based on a literature review very few articles have been published on 3,6-dimethyl-3,4-dihydropyrazin-2-ol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c83c1108>


  Mrv1652305152119582D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c83c1108>

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3D SDF for #<Metabolite:0x00005645c83c1108>

  Mrv1652305152119582D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028318

> <DATABASE_NAME>
MIME

> <SMILES>
CC1NC=C(C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O/c1-4-3-7-5(2)6(9)8-4/h3,5,7H,1-2H3,(H,8,9)

> <INCHI_KEY>
BUILUXASNMUODO-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O

> <MOLECULAR_WEIGHT>
126.159

> <EXACT_MASS>
126.07931295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.329863057269415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethyl-3,4-dihydropyrazin-2-ol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.7682149902769212

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.048681919130754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.869860920829337

> <JCHEM_PKA_STRONGEST_BASIC>
5.744720157748005

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
35.7402

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-3,4-dihydropyrazin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c83c1108>
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PDB for #<Metabolite:0x00005645c83c1108>
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    7                                                       
CONECT    4    1    3    8                                                  
CONECT    5    2    6    7                                                  
CONECT    6    5    8    9                                                  
CONECT    7    3    5                                                       
CONECT    8    4    6                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00005645c83c1108>
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SMILES for #<Metabolite:0x00005645c83c1108>
CC1NC=C(C)N=C1O
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INCHI for #<Metabolite:0x00005645c83c1108>
InChI=1S/C6H10N2O/c1-4-3-7-5(2)6(9)8-4/h3,5,7H,1-2H3,(H,8,9)
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SynonymsNot Available
Molecular FormulaC6H10N2O
Average Mass126.159
Monoisotopic Mass126.07931295
IUPAC Name3,6-dimethyl-3,4-dihydropyrazin-2-ol
Traditional Name3,6-dimethyl-3,4-dihydropyrazin-2-ol
CAS Registry NumberNot Available
SMILES
CC1NC=C(C)N=C1O
InChI Identifier
InChI=1S/C6H10N2O/c1-4-3-7-5(2)6(9)8-4/h3,5,7H,1-2H3,(H,8,9)
InChI KeyBUILUXASNMUODO-UHFFFAOYSA-N