Showing metabocard for cyclopentanol (MMDBc0054416)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:11:27 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054416
Metabolite Identification
Common Namecyclopentanol
Descriptioncyclopentanol belongs to the class of organic compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group. Based on a literature review very few articles have been published on cyclopentanol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4cc4e4c60>

 
  Mrv0541 02241221042D          
 
  6  6  0  0  0  0            999 V2000
   10.8936   -9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -8.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -8.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4cc4e4c60>

HMDB0302463
     RDKit          3D
Cyclopentanol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0068    1.0921   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    0.4241    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.2095    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.1832    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.1802    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -0.8583   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.6713   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.1370    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    2.1048    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.4185   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.2520   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    0.2267    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.8229   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -1.6261    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.5822   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.6495   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa4cc4e4c60>

 
  Mrv0541 02241221042D          
 
  6  6  0  0  0  0            999 V2000
   10.8936   -9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -8.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -8.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054416

> <DATABASE_NAME>
MIME

> <SMILES>
OC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2

> <INCHI_KEY>
XCIXKGXIYUWCLL-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.070144774572457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentanol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8361247979999998

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.949725982471424

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5085898552669992

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
24.6745

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fa4cc4e4c60>

HMDB0302463
     RDKit          3D
Cyclopentanol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.0068    1.0921   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    0.4241    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.2095    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.1832    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.1802    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -0.8583   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.6713   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.1370    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    2.1048    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.4185   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.2520   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    0.2267    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -1.8229   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -1.6261    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.5822   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.6495   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for #<Metabolite:0x00007fa4cc4e4c60>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.335 -18.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.007 -17.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.663 -17.577   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.328 -19.880   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.007 -16.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.663 -16.037   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    6                                                       
CONECT    6    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for #<Metabolite:0x00007fa4cc4e4c60>

COMPND    HMDB0302463
HETATM    1  O1  UNL     1      -2.007   1.092  -0.348  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.946   0.424   0.213  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.349   1.209   0.003  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.403   0.183   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.758  -1.180   0.094  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.596  -0.858  -0.551  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.853   0.671  -0.077  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.094   0.137   1.263  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.401   2.105   0.632  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.400   1.419  -1.087  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.291   0.252  -0.353  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.764   0.227   1.363  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.363  -1.823  -0.551  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.510  -1.626   1.081  1.00  0.00           H  
HETATM   15  H9  UNL     1      -0.415  -0.582  -1.598  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.329  -1.650  -0.397  1.00  0.00           H  
CONECT    1    2    7
CONECT    2    3    6    8
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6   15   16
END
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SMILES for #<Metabolite:0x00007fa4cc4e4c60>

OC1CCCC1
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INCHI for #<Metabolite:0x00007fa4cc4e4c60>

InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
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Synonyms
ValueSource
Cyclopentyl alcoholChEBI
HydroxycyclopentaneChEBI
Molecular FormulaC5H10O
Average Mass86.1323
Monoisotopic Mass86.073164942
IUPAC Namecyclopentanol
Traditional Namecyclopentanol
CAS Registry NumberNot Available
SMILES
OC1CCCC1
InChI Identifier
InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
InChI KeyXCIXKGXIYUWCLL-UHFFFAOYSA-N