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Showing NP-Card for 3-Heptanol (NP0047261)

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Record Information
Version2.0
Created at2022-03-17 20:37:14 UTC
Updated at2022-03-17 20:37:14 UTC
NP-MRD IDNP0047261
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Heptanol
DescriptionXi-3-Heptanol, also known as 3-hydroxyheptane, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, XI-3-heptanol is considered to be a fatty alcohol lipid molecule. Xi-3-Heptanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Xi-3-Heptanol is a bitter, herbal, and powerful tasting compound. Outside of the human body, xi-3-Heptanol is found, on average, in the highest concentration within peppermints. Xi-3-Heptanol has also been detected, but not quantified in, several different foods, such as asian pears, spearmints, mung beans, tea, and celery stalks. 3-Heptanol is found in Aspalathus linearis, Cedronella canariensis, Coffea arabica and Vaccinium macrocarpon. This could make XI-3-heptanol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047261 (3-Heptanol)


  Mrv0541 02241211322D          

  8  7  0  0  0  0            999 V2000
    1.4034    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
M  END
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3D MOL for NP0047261 (3-Heptanol)

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3D SDF for NP0047261 (3-Heptanol)

  Mrv0541 02241211322D          

  8  7  0  0  0  0            999 V2000
    1.4034    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
M  END
> <DATABASE_ID>
NP0047261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
RZKSECIXORKHQS-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.2013

> <EXACT_MASS>
116.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.089523259702577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-3-ol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.1889880306666663

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25122546200591

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767139829186155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.6787

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-heptanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047261 (3-Heptanol)
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PDB for NP0047261 (3-Heptanol)
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  O   UNK     0       2.620   1.496   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.620  -1.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.272  -0.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.272   0.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.074   1.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.272   0.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.272  -0.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.620  -1.496   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0047261 (3-Heptanol)
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SMILES for NP0047261 (3-Heptanol)
CCCCC(O)CC
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INCHI for NP0047261 (3-Heptanol)
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
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Synonyms
ValueSource
3-HeptanolHMDB
3-HydroxyheptaneHMDB
Butyl ethyl carbinolHMDB
ButylethylcarbinolHMDB
Ethyl butyl carbinolHMDB
Chemical FormulaC7H16O
Average Mass116.2013 Da
Monoisotopic Mass116.12012 Da
IUPAC Nameheptan-3-ol
Traditional Name3-heptanol
CAS Registry Number40617-58-1
SMILES
CCCCC(O)CC
InChI Identifier
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
InChI KeyRZKSECIXORKHQS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolens var. dulceFooDB
    • Harvey J. Gold, Charles W. Wilson III The Volatile Flavor Substances of Celery. Journal of Food S...
Aspalathus linearisLOTUS Database
Cedronella canariensisLOTUS Database
Coffea arabicaLOTUS Database
Eruca vesicaria subsp. SativaFooDB
Glycine maxFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Pyrus pyrifoliaFooDB
    • Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
Vaccinium macrocarponLOTUS Database
Vigna radiataFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.29ALOGPS
logP2.19ChemAxon
logS-1.3ALOGPS
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 Count4ChemAxon
Refractivity35.68 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031481  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008056  
KNApSAcK IDNot Available
Chemspider ID11036  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11520  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available