Showing metabocard for 3-Octanol (MMDBc0003467)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:30:07 UTC
Update Date2022-08-31 06:20:56 UTC
Metabolite IDMMDBc0003467
Metabolite Identification
Common Name3-Octanol
Description(R)-3-Octanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (R)-3-octanol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on (R)-3-Octanol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f921ca4e628>


  Mrv1652303192001273D          

  9  8  0  0  0  0            999 V2000
    4.1257    0.7730   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.6625   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.3483    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -0.6531   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    0.2923   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.1262    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.1695   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.5880    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5460   -1.9046    1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f921ca4e628>

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3D SDF for #<Metabolite:0x00007f921ca4e628>

  Mrv1652303192001273D          

  9  8  0  0  0  0            999 V2000
    4.1257    0.7730   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.6625   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.3483    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -0.6531   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    0.2923   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.1262    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.1695   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.5880    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5460   -1.9046    1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003467

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC[C@H](O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
NMRPBPVERJPACX-MRVPVSSYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.160086967513145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-octan-3-ol

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.633556695666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219599164255

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165473255547

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-octan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f921ca4e628>
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PDB for #<Metabolite:0x00007f921ca4e628>
HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0       4.126   0.773  -0.402  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.533   0.663  -0.622  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.038   0.348   0.561  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.135  -0.653  -0.017  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.744   0.292  -0.221  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.580  -0.126   0.656  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.682  -0.170  -0.156  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.834  -0.588   0.730  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.546  -1.905   1.152  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f921ca4e628>
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SMILES for #<Metabolite:0x00007f921ca4e628>
CCCCC[C@H](O)CC
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INCHI for #<Metabolite:0x00007f921ca4e628>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1
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SynonymsNot Available
Molecular FormulaC8H18O
Average Mass130.231
Monoisotopic Mass130.1357652
IUPAC Name(3R)-octan-3-ol
Traditional Name(3R)-octan-3-ol
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)CC
InChI Identifier
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1
InChI KeyNMRPBPVERJPACX-MRVPVSSYSA-N