Showing NP-Card for (+)-2-heptanol (NP0275650)

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Record Information
Version2.0
Created at2022-09-08 23:27:51 UTC
Updated at2022-09-08 23:27:51 UTC
NP-MRD IDNP0275650
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-2-heptanol
Description(2S)-2-heptanol 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, (2S)-2-heptanol is considered to be a fatty alcohol. (+)-2-heptanol is found in Aframomum melegueta. Based on a literature review very few articles have been published on (2S)-2-heptanol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0275650 ((+)-2-heptanol)

  Mrv1652309092201272D          

  8  7  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  8  1  6  0  0  0
M  END
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3D MOL for NP0275650 ((+)-2-heptanol)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.8145    1.0165    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.4700    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.8673    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.2455    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.7027    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.1648    0.3183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4883    1.3254    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   -0.7138   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.5833   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305    1.1950   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    1.3660    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.8609   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -0.9340    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.5148    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.9675    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -0.6143   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    0.8410    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -1.8094    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -0.4148    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.5550    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.7185    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    1.8553    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.6280   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -1.6942   -0.7810 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  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  1
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
M  END
Download

3D SDF for NP0275650 ((+)-2-heptanol)

  Mrv1652309092201272D          

  8  7  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  8  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0275650

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

> <INCHI_KEY>
CETWDUZRCINIHU-ZETCQYMHSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.204

> <EXACT_MASS>
116.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.097823035917523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-heptan-2-ol

> <JCHEM_LOGP>
2.1110343006666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68306113238142

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290606963662

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.7557

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-heptan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0275650 ((+)-2-heptanol)

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PDB for NP0275650 ((+)-2-heptanol)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.955   1.127   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0275650 ((+)-2-heptanol)
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SMILES for NP0275650 ((+)-2-heptanol)
CCCCC[C@H](C)O
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INCHI for NP0275650 ((+)-2-heptanol)
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
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Synonyms
ValueSource
(S)-2-HydroxyheptaneChEBI
Chemical FormulaC7H16O
Average Mass116.2040 Da
Monoisotopic Mass116.12012 Da
IUPAC Name(2S)-heptan-2-ol
Traditional Name(2S)-heptan-2-ol
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](C)O
InChI Identifier
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
InChI KeyCETWDUZRCINIHU-ZETCQYMHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aframomum meleguetaLOTUS Database
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
logP2.11ChemAxon
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.76 m³·mol⁻¹ChemAxon
Polarizability15.1 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 IDC00048247  
Chemspider ID2007012  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2724897  
PDB IDNot Available
ChEBI ID87378  
Good Scents IDrw1107651  
References
General References
  1. LOTUS database [Link]