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Showing NP-Card for 3-Decanol (NP0046161)

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Record Information
Version2.0
Created at2022-03-17 19:49:28 UTC
Updated at2022-03-17 19:49:28 UTC
NP-MRD IDNP0046161
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Decanol
Description(±)-3-Decanol, also known as 3-decanol or fema 3605, 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, (±)-3-decanol is considered to be a fatty alcohol lipid molecule (±)-3-Decanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (±)-3-Decanol is a fatty, floral, and mushroom tasting compound. Outside of the human body, (±)-3-Decanol has been detected, but not quantified in, spearmints. 3-Decanol is found in Glehnia littoralis. This could make (±)-3-decanol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046161 (3-Decanol)


  Mrv0541 02241217232D          

 11 10  0  0  0  0            999 V2000
   -0.0416   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.4430    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0046161 (3-Decanol)

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3D SDF for NP0046161 (3-Decanol)

  Mrv0541 02241217232D          

 11 10  0  0  0  0            999 V2000
   -0.0416   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.4430    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
ICEQLCZWZXUUIJ-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.274367231444362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-3-ol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.5226940256666675

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219554624583

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165668072066

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4817

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046161 (3-Decanol)
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PDB for NP0046161 (3-Decanol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.078  -2.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.462  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.694  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.694  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.462   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.308   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.078   2.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.308   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.308   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.694  -0.384   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.694   2.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0046161 (3-Decanol)
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SMILES for NP0046161 (3-Decanol)
CCCCCCCC(O)CC
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INCHI for NP0046161 (3-Decanol)
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3
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Synonyms
ValueSource
3-DECANOLHMDB
Ethyl heptyl carbinolHMDB
FEMA 3605HMDB
Heptyl ethyl carbinolHMDB
Chemical FormulaC10H22O
Average Mass158.2811 Da
Monoisotopic Mass158.16707 Da
IUPAC Namedecan-3-ol
Traditional Namedecan-3-ol
CAS Registry Number1565-81-7
SMILES
CCCCCCCC(O)CC
InChI Identifier
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3
InChI KeyICEQLCZWZXUUIJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glehnia littoralisLOTUS Database
Mentha spicataFooDB
Chemical Taxonomy
Description 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP4.11ALOGPS
logP3.52ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.48 m³·mol⁻¹ChemAxon
Polarizability21.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031408  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003482  
KNApSAcK IDNot Available
Chemspider ID452840  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519158  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References