Showing metabocard for L-alaninol (MMDBc0054531)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:16:50 UTC
Update Date2022-08-12 20:09:01 UTC
Metabolite IDMMDBc0054531
Metabolite Identification
Common NameL-alaninol
Description(S)-2-aminopropan-1-ol, also known as L-alaninol, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom (S)-2-aminopropan-1-ol is a very strong basic compound (based on its pKa). An amino alcohol that is L-alanine in which the carboxy group has been reduced to the corresponding alcohol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92284cfd08>


  Mrv0541 05031420522D          

  6  5  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   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
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   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
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  2  1  0  0  0  0
  3  6  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92284cfd08>

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3D SDF for #<Metabolite:0x00007f92284cfd08>

  Mrv0541 05031420522D          

  6  5  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   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
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   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
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  2  1  0  0  0  0
  3  6  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054531

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1

> <INCHI_KEY>
BKMMTJMQCTUHRP-VKHMYHEASA-N

> <FORMULA>
C3H9NO

> <MOLECULAR_WEIGHT>
75.1097

> <EXACT_MASS>
75.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.434556789266473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopropan-1-ol

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-0.8989858526666668

> <ALOGPS_LOGS>
0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.136743885184664

> <JCHEM_PKA_STRONGEST_BASIC>
9.792950481069505

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
20.6299

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-aminopropan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92284cfd08>
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PDB for #<Metabolite:0x00007f92284cfd08>
HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    5                                                       
CONECT    3    1    2    4    6                                             
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007f92284cfd08>
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SMILES for #<Metabolite:0x00007f92284cfd08>
[H][C@@](C)(N)CO
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INCHI for #<Metabolite:0x00007f92284cfd08>
InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1
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Synonyms
ValueSource
(+)-2-Aminopropan-1-olChEBI
L-2-Aminopropan-1-olChEBI
L-AlaninolChEBI
S-(+)-2-Amino-1-propanolChEBI
2-Aminopropanol, (+-)-isomerMeSH
2-Aminopropanol, (S)-isomerMeSH
AlaninolMeSH
(S)-2-amino-1-PropanolMeSH
2-AminopropanolMeSH
Molecular FormulaC3H9NO
Average Mass75.1097
Monoisotopic Mass75.068413915
IUPAC Name(2S)-2-aminopropan-1-ol
Traditional Name(2S)-2-aminopropan-1-ol
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(N)CO
InChI Identifier
InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1
InChI KeyBKMMTJMQCTUHRP-VKHMYHEASA-N