Np mrd loader

Showing NP-Card for 3-Methylpentan-2-ol (NP0338636)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 16:33:53 UTC
Updated at2024-09-11 16:33:55 UTC
NP-MRD IDNP0338636
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylpentan-2-ol
Description3-Methyl-2-pentanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 3-Methylpentan-2-ol was first documented in 1981 (PMID: 7470400). Based on a literature review a small amount of articles have been published on 3-methyl-2-pentanol (PMID: 35208788) (PMID: 6277548) (PMID: 6277549) (PMID: 7216504).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338636 (3-Methylpentan-2-ol)


  Mrv2104 05262319062D          

  7  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for NP0338636 (3-Methylpentan-2-ol)

Download
3D SDF for NP0338636 (3-Methylpentan-2-ol)

  Mrv2104 05262319062D          

  7  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3

> <INCHI_KEY>
ZXNBBWHRUSXUFZ-UHFFFAOYNA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.177

> <EXACT_MASS>
102.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.783747137400377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentan-2-ol

> <JCHEM_LOGP>
1.5868697970000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.346120272468948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3352069928220818

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.0253

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-pentanol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338636 (3-Methylpentan-2-ol)
Download
PDB for NP0338636 (3-Methylpentan-2-ol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

Download
3D PDB for NP0338636 (3-Methylpentan-2-ol)
Download
SMILES for NP0338636 (3-Methylpentan-2-ol)
CCC(C)C(C)O
Download
INCHI for NP0338636 (3-Methylpentan-2-ol)
InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
2-Hydroxy-3-methylpentaneChEBI
3-Methyl-4-pentanolChEBI
Chemical FormulaC6H14O
Average Mass102.1770 Da
Monoisotopic Mass102.10447 Da
IUPAC Name3-methylpentan-2-ol
Traditional Name3-methyl-2-pentanol
CAS Registry NumberNot Available
SMILES
CCC(C)C(C)O
InChI Identifier
InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3
InChI KeyZXNBBWHRUSXUFZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.59ChemAxon
pKa (Strongest Acidic)18.35ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.03 m³·mol⁻¹ChemAxon
Polarizability12.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00035493  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methyl-2-pentanol  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID77520  
Good Scents IDNot Available
References
General References
  1. Perbellini L, Brugnone F, Faggionato G: Urinary excretion of the metabolites of n-hexane and its isomers during occupational exposure. Br J Ind Med. 1981 Feb;38(1):20-6. doi: 10.1136/oem.38.1.20. [PubMed:7470400  ] 
  2. Fretin M, Gerard A, Ferlay A, Martin B, Buchin S, Theil S, Rifa E, Loux V, Rue O, Chassard C, Delbes C: Integration of Multiomic Data to Characterize the Influence of Milk Fat Composition on Cantal-Type Cheese Microbiota. Microorganisms. 2022 Feb 1;10(2):334. doi: 10.3390/microorganisms10020334. [PubMed:35208788  ] 
  3. Frontali N, Amantini MC, Spagnolo A, Guarcini AM, Saltari MC, Brugnone F, Perbellini L: Experimental neurotoxicity and urinary metabolites of the C5-C7 aliphatic hydrocarbons used as glue solvents in shoe manufacture. Clin Toxicol. 1981 Dec;18(12):1357-67. doi: 10.3109/15563658108990344. [PubMed:6277548  ] 
  4. Perbellini L, Brugnone F, Gaffuri E: Neurotoxic metabolites of "commercial hexane" in the urine of shoe factory workers. Clin Toxicol. 1981 Dec;18(12):1377-85. doi: 10.3109/15563658108990346. [PubMed:6277549  ] 
  5. Perbellini L, Brugnone F, Silvestri R, Gaffuri E: Measurement of the urinary metabolites of N-hexane, cyclohexane and their isomers by gas chromatography. Int Arch Occup Environ Health. 1981;48(1):99-106. doi: 10.1007/BF00405936. [PubMed:7216504  ]