Showing metabocard for (s)-3-Ethyl-4-methylpentanol (MMDBc0047626)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:34:48 UTC
Update Date2022-12-15 22:52:16 UTC
Metabolite IDMMDBc0047626
Metabolite Identification
Common Name(s)-3-Ethyl-4-methylpentanol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46d871cd40>


  Mrv1652308041601482D          

 10  9  0  0  1  0            999 V2000
    1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  1  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46d871cd40>

Download
3D SDF for #<Metabolite:0x00007f46d871cd40>

  Mrv1652308041601482D          

 10  9  0  0  1  0            999 V2000
    1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  1  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047626

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CC)(CCO)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1

> <INCHI_KEY>
RWIFVESHBHTZEM-QMMMGPOBSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.672204359524663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-ethyl-4-methylpentan-1-ol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2684974686666664

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.088386797590182

> <JCHEM_PKA_STRONGEST_BASIC>
-1.885339614734054

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.4341

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-ethyl-4-methylpentan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x00007f46d871cd40>
Download
PDB for #<Metabolite:0x00007f46d871cd40>
HEADER    PROTEIN                                 04-AUG-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-AUG-16         0                                  
HETATM    1  C   UNK     0       1.897  -1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.104   3.644   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      -0.770  -0.206   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    2    3    8                                                  
CONECT    8    4    5    7   10                                             
CONECT    9    6                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for #<Metabolite:0x00007f46d871cd40>
Download
SMILES for #<Metabolite:0x00007f46d871cd40>
[H][C@](CC)(CCO)C(C)C
Download
INCHI for #<Metabolite:0x00007f46d871cd40>
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1
Download
SynonymsNot Available
Molecular FormulaC8H18O
Average Mass130.231
Monoisotopic Mass130.1357652
IUPAC Name(3S)-3-ethyl-4-methylpentan-1-ol
Traditional Name(3S)-3-ethyl-4-methylpentan-1-ol
CAS Registry NumberNot Available
SMILES
[H][C@](CC)(CCO)C(C)C
InChI Identifier
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1
InChI KeyRWIFVESHBHTZEM-QMMMGPOBSA-N