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Showing NP-Card for leaf alcohol (NP0142083)

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Record Information
Version2.0
Created at2022-09-01 20:32:39 UTC
Updated at2022-09-01 20:32:39 UTC
NP-MRD IDNP0142083
Secondary Accession NumbersNone
Natural Product Identification
Common Nameleaf alcohol
Description3-Hexen-1-ol 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-hexen-1-ol is considered to be a fatty alcohol lipid molecule. leaf alcohol is found in Achillea fragrantissima, Aloe arborescens, Citrus iyo and Quercus agrifolia. 3-Hexen-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0142083 (leaf alcohol)


  Mrv1652307301919572D          

  7  6  0  0  0  0            999 V2000
    2.2613   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0142083 (leaf alcohol)

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3D SDF for NP0142083 (leaf alcohol)

  Mrv1652307301919572D          

  7  6  0  0  0  0            999 V2000
    2.2613   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

> <INCHI_KEY>
UFLHIIWVXFIJGU-ONEGZZNKSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.460237000487005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hex-3-en-1-ol

> <JCHEM_LOGP>
1.3325376193333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790810402865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015070699529785

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.4535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hexene-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0142083 (leaf alcohol)
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PDB for NP0142083 (leaf alcohol)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       4.221  -0.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.887   0.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.554  -0.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.220   0.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.114  -0.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.447   0.059   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.781  -0.711   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0142083 (leaf alcohol)
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SMILES for NP0142083 (leaf alcohol)
CC\C=C\CCO
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INCHI for NP0142083 (leaf alcohol)
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
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Synonyms
ValueSource
3-Hexen-1-ol, (e)-isomerMeSH
cis-3-HexenolMeSH
cis-3-Hexen-1-olMeSH
3-Hexen-1-olMeSH
3-Hexen-1-ol, (Z)-isomerMeSH
Chemical FormulaC6H12O
Average Mass100.1589 Da
Monoisotopic Mass100.08882 Da
IUPAC Name(3E)-hex-3-en-1-ol
Traditional Name3-hexene-1-ol
CAS Registry NumberNot Available
SMILES
CC\C=C\CCO
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
InChI KeyUFLHIIWVXFIJGU-ONEGZZNKSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea fragrantissimaLOTUS Database
Aloe arborescensLOTUS Database
Citrus iyoLOTUS Database
Quercus agrifoliaLOTUS 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
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP1.33ChemAxon
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.45 m³·mol⁻¹ChemAxon
Polarizability12.46 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 IDFDB011497  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCis-3-Hexen-1-ol  
METLIN IDNot Available
PubChem Compound5284503  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]