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Showing NP-Card for (2e)-oct-2-en-1-ol (NP0212000)

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Record Information
Version1.0
Created at2022-09-05 10:31:18 UTC
Updated at2022-09-05 10:31:18 UTC
NP-MRD IDNP0212000
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-oct-2-en-1-ol
DescriptionOct-trans-2-en-1-ol, also known as (e)-2-octenol, 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, oct-trans-2-en-1-ol is considered to be a fatty alcohol lipid molecule. (2e)-oct-2-en-1-ol is found in Lentinula edodes. It was first documented in 2015 (PMID: 25703150). Oct-trans-2-en-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0212000 ((2e)-oct-2-en-1-ol)


  Mrv1533007301516532D          

 11 10  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for NP0212000 ((2e)-oct-2-en-1-ol)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.2710    0.1583   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -0.3464   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.3684    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -0.0918   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    0.6746    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.2029   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -0.3682    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -0.8389   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.1703    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.9450    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -0.7050    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    0.6157   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.1971   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.4435   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    1.4633   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.1395    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.1646   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    0.2399   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    0.5433    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.7578    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    0.3496   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -0.4703    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -1.9093    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.5570   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    0.8041    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  6 21  1  0
  5 19  1  0
  5 20  1  0
  4 17  1  0
  4 18  1  0
  3 15  1  0
  3 16  1  0
  2 13  1  0
  2 14  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0212000 ((2e)-oct-2-en-1-ol)


  Mrv1533007301516532D          

 11 10  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CO)=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+

> <INCHI_KEY>
AYQPVPFZWIQERS-VOTSOKGWSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.215

> <EXACT_MASS>
128.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.560777455169333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-oct-2-en-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.3775824093333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257632366554546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.5015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-oct-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0212000 ((2e)-oct-2-en-1-ol)

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PDB for NP0212000 ((2e)-oct-2-en-1-ol)
HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       6.311   3.644   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       7.645  -0.206   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0212000 ((2e)-oct-2-en-1-ol)
Download
SMILES for NP0212000 ((2e)-oct-2-en-1-ol)
[H]\C(CO)=C(\[H])CCCCC
Download
INCHI for NP0212000 ((2e)-oct-2-en-1-ol)
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
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View in JSmol
Synonyms
ValueSource
(e)-2-OctenolChEBI
(e)-Oct-2-enolChEBI
trans-2-Octen-1-olChEBI
trans-Oct-2-en-1-olChEBI
Chemical FormulaC8H16O
Average Mass128.2150 Da
Monoisotopic Mass128.12012 Da
IUPAC Name(2E)-oct-2-en-1-ol
Traditional Name(2E)-oct-2-en-1-ol
CAS Registry NumberNot Available
SMILES
[H]\C(CO)=C(\[H])CCCCC
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
InChI KeyAYQPVPFZWIQERS-VOTSOKGWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lentinus edodesLOTUS 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
logP2.89ALOGPS
logP2.38ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability16.56 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 IDFDB004240  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID142616  
Good Scents IDNot Available
References
General References
  1. Sadoughi N, Schmidtke LM, Antalick G, Blackman JW, Steel CC: Gas chromatography-mass spectrometry method optimized using response surface modeling for the quantitation of fungal off-flavors in grapes and wine. J Agric Food Chem. 2015 Mar 25;63(11):2877-85. doi: 10.1021/jf505444r. Epub 2015  Mar 17. [PubMed:25703150  ] 
  2. LOTUS database [Link]