Showing metabocard for 1,2-butandiol (MMDBc0034217)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:21:06 UTC
Update Date2022-08-31 22:45:20 UTC
Metabolite IDMMDBc0034217
Metabolite Identification
Common Name1,2-butandiol
Description1,2-butandiol, also known as a-butylene glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. 1,2-butandiol is an extremely weak basic (essentially neutral) compound (based on its pKa). A butanediol in which the two hydroxy groups are located at positions 1 and 2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca71b5af8>


  Mrv1652304021923412D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007feca71b5af8>

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3D SDF for #<Metabolite:0x00007feca71b5af8>

  Mrv1652304021923412D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0034217

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3

> <INCHI_KEY>
BMRWNKZVCUKKSR-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.962759571560365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,2-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.2695816610000002

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.802360153466974

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.274911591474616

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9354489323072652

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.496399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-butanediol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca71b5af8>
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PDB for #<Metabolite:0x00007feca71b5af8>
HEADER    PROTEIN                                 02-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-19         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007feca71b5af8>
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SMILES for #<Metabolite:0x00007feca71b5af8>
CCC(O)CO
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INCHI for #<Metabolite:0x00007feca71b5af8>
InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
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Synonyms
ValueSource
1,2-(Dihydroxy)butaneChEBI
1,2-ButanediolChEBI
1,2-Butylene glycolChEBI
1,2-DihydroxybutaneChEBI
alpha-Butylene glycolChEBI
alpha-ButyleneglycolChEBI
Ethylethylene glycolChEBI
a-Butylene glycolGenerator
Α-butylene glycolGenerator
a-ButyleneglycolGenerator
Α-butyleneglycolGenerator
1,2-ButandiolChEBI
Molecular FormulaC4H10O2
Average Mass90.121
Monoisotopic Mass90.068079564
IUPAC Namebutane-1,2-diol
Traditional Name1,2-butanediol
CAS Registry NumberNot Available
SMILES
CCC(O)CO
InChI Identifier
InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
InChI KeyBMRWNKZVCUKKSR-UHFFFAOYSA-N