Showing metabocard for Methanol (MMDBc0000206)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:39:44 UTC
Update Date2022-08-31 00:00:52 UTC
Metabolite IDMMDBc0000206
Metabolite Identification
Common NameMethanol
DescriptionIt is the simplest alcohol, and is a light, volatile, colourless, flammable, poisonous liquid with a distinctive odor that is somewhat milder and sweeter than ethanol (Wikipedia ). Methanol is responsible for accidental, suicidal, and epidemic poisonings, resulting in death or permanent sequelae. Toxicity is due to the metabolic products of alcohol dehydrogenase (ADH) and aldehyde dehydrogenase. (PMID 15627163 ). The rapid and accurate diagnosis of toxic alcohol poisoning due to methanol (methyl alcohol) is paramount in preventing serious adverse outcomes. The quantitative measurement of specific serum levels of methanol using gas chromatography is expensive, time consuming and generally only available at major tertiary-care facilities. (PMID 15862085 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12414f1f50>


  Mrv1652309042000252D          

  2  1  0  0  0  0            999 V2000
    4.6887   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -4.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12414f1f50>

HMDB0001875
     RDKit          3D
Methanol
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.3814   -0.0326   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -0.4607   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.8826   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    0.8782   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.2175    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.2803    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12414f1f50>


  Mrv1652309042000252D          

  2  1  0  0  0  0            999 V2000
    4.6887   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -4.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000206

> <DATABASE_NAME>
MIME

> <SMILES>
CO

> <INCHI_IDENTIFIER>
InChI=1S/CH4O/c1-2/h2H,1H3

> <INCHI_KEY>
OKKJLVBELUTLKV-UHFFFAOYSA-N

> <FORMULA>
CH4O

> <MOLECULAR_WEIGHT>
32.0419

> <EXACT_MASS>
32.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.3823377787776097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanol

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-0.5185770686666668

> <ALOGPS_LOGS>
1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.775593215075904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.459555527725798

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
8.2613

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f12414f1f50>

HMDB0001875
     RDKit          3D
Methanol
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.3814   -0.0326   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -0.4607   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.8826   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    0.8782   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.2175    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.2803    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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PDB for #<Metabolite:0x00007f12414f1f50>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       8.752  -8.419   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.292  -8.419   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00007f12414f1f50>

COMPND    HMDB0001875
HETATM    1  C1  UNL     1      -0.381  -0.033  -0.011  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.954  -0.461  -0.142  1.00  0.00           O  
HETATM    3  H1  UNL     1      -1.001  -0.883  -0.384  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.529   0.878  -0.631  1.00  0.00           H  
HETATM    5  H3  UNL     1      -0.595   0.217   1.049  1.00  0.00           H  
HETATM    6  H4  UNL     1       1.553   0.280   0.120  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    6
END
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SMILES for #<Metabolite:0x00007f12414f1f50>

CO
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INCHI for #<Metabolite:0x00007f12414f1f50>

InChI=1S/CH4O/c1-2/h2H,1H3
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Synonyms
ValueSource
CarbinolChEBI
CH3OHChEBI
MeOHChEBI
Methyl alcoholChEBI
MethylalkoholChEBI
Spirit OF woodChEBI
Wood alcoholChEBI
Wood naphthaChEBI
Wood spiritChEBI
Alcohol, methylMeSH
Alcohol, woodMeSH
Methoxide, sodiumMeSH
Sodium methoxideMeSH
Alcool methyliqueHMDB
Alcool metilicoHMDB
Colonial spiritHMDB
Columbian spiritHMDB
Columbian spiritsHMDB
HydroxymethaneHMDB
MetanoloHMDB
Methanol-water mixtureHMDB
Methyl hydroxideHMDB
MethylolHMDB
Metylowy alkoholHMDB
MonohydroxymethaneHMDB
pyro AlcoholHMDB
Pyroxylic spiritHMDB
Molecular FormulaCH4O
Average Mass32.0419
Monoisotopic Mass32.02621475
IUPAC Namemethanol
Traditional Namemethanol
CAS Registry Number67-56-1
SMILES
CO
InChI Identifier
InChI=1S/CH4O/c1-2/h2H,1H3
InChI KeyOKKJLVBELUTLKV-UHFFFAOYSA-N