Np mrd loader

Showing NP-Card for 3-Octen-1-ol (NP0048316)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:54:31 UTC
Updated at2022-03-17 20:54:31 UTC
NP-MRD IDNP0048316
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Octen-1-ol
Description(E)-3-Octen-1-ol, also known as (e)-oct-3-en-1-ol or trans-3-octen-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, (e)-3-octen-1-ol is considered to be a fatty alcohol lipid molecule (E)-3-Octen-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (E)-3-Octen-1-ol has been detected, but not quantified in, potato. 3-Octen-1-ol is found in Laggera alata, Malpighia emarginata and Tricholoma matsutake. This could make (e)-3-octen-1-ol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048316 (3-Octen-1-ol)


  Mrv0541 02241216382D          

  9  8  0  0  0  0            999 V2000
   -4.8911   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -4.3902    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  2  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
M  END
Download

3D MOL for NP0048316 (3-Octen-1-ol)

Download
3D SDF for NP0048316 (3-Octen-1-ol)

  Mrv0541 02241216382D          

  9  8  0  0  0  0            999 V2000
   -4.8911   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -4.3902    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  2  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
M  END
> <DATABASE_ID>
NP0048316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+

> <INCHI_KEY>
YDXQPTHHAPCTPP-AATRIKPKSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.602164665825345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.2216749493333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790765507056

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0150707191672117

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.6555

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-oct-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0048316 (3-Octen-1-ol)
Download
PDB for NP0048316 (3-Octen-1-ol)
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      -9.130  -8.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.796  -7.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.463  -8.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.129  -7.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.795  -8.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.462  -7.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.128  -8.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206  -7.425   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.539  -8.195   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                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0048316 (3-Octen-1-ol)
Download
SMILES for NP0048316 (3-Octen-1-ol)
CCCC\C=C\CCO
Download
INCHI for NP0048316 (3-Octen-1-ol)
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+
Download
View in JSmol
Synonyms
ValueSource
(3E)-3-Octen-1-olHMDB
(e)-Oct-3-en-1-olHMDB
trans-3-Octen-1-olHMDB
Chemical FormulaC8H16O
Average Mass128.2120 Da
Monoisotopic Mass128.12012 Da
IUPAC Name(3E)-oct-3-en-1-ol
Traditional Name(3E)-oct-3-en-1-ol
CAS Registry Number18185-81-4
SMILES
CCCC\C=C\CCO
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+
InChI KeyYDXQPTHHAPCTPP-AATRIKPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Laggera alataLOTUS Database
Malpighia emarginataLOTUS Database
Solanum tuberosumFooDB
Tricholoma matsutakeLOTUS 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 DescriptorsNot Available
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
logP2.79ALOGPS
logP2.22ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.66 m³·mol⁻¹ChemAxon
Polarizability16.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035768  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014508  
KNApSAcK IDNot Available
Chemspider ID4516627  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364475  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References