Showing NP-Card for 7-Octen-2-ol (NP0083838)

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Record Information
Version2.0
Created at2022-04-29 04:45:25 UTC
Updated at2022-04-29 04:45:25 UTC
NP-MRD IDNP0083838
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Octen-2-ol
DescriptionXi-7-Octen-2-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, XI-7-octen-2-ol is considered to be a fatty alcohol lipid molecule. Xi-7-Octen-2-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, xi-7-Octen-2-ol has been detected, but not quantified in, milk and milk products. This could make XI-7-octen-2-ol a potential biomarker for the consumption of these foods. 7-Octen-2-ol is found in Cinnamomum camphora . An olefinic compound that octan-2-ol carrying a double bond at position 7.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083838 (7-Octen-2-ol)

  Mrv0541 05061309372D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  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
    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  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
  3  1  2  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  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0083838 (7-Octen-2-ol)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.7682    0.8484   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.3895    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -1.0586    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.1296   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.7352    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    0.3100   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.2007   -0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5188    0.8908   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.5733    1.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    1.4771   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    1.3049   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -0.9464    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -1.4088    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.9235   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.1646   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.7902    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.9416    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.6224   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.2315    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.5642   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -1.0618   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911    0.7579   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.8571   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.8042   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.0097    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  8 22  1  0
  8 23  1  0
  8 24  1  0
  7 21  1  6
  9 25  1  0
  6 19  1  0
  6 20  1  0
  5 17  1  0
  5 18  1  0
  4 15  1  0
  4 16  1  0
  3 13  1  0
  3 14  1  0
  2 12  1  0
  1 10  1  0
  1 11  1  0
M  END
Download

3D SDF for NP0083838 (7-Octen-2-ol)

  Mrv0541 05061309372D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  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
    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  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
  3  1  2  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  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3,8-9H,1,4-7H2,2H3

> <INCHI_KEY>
HSHUHVOEMVTVRS-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.30689814804442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-7-en-2-ol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.2516149793333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683054747754337

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252318533322523

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.4008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oct-7-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083838 (7-Octen-2-ol)

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PDB for NP0083838 (7-Octen-2-ol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0083838 (7-Octen-2-ol)
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SMILES for NP0083838 (7-Octen-2-ol)
CC(O)CCCCC=C
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INCHI for NP0083838 (7-Octen-2-ol)
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3,8-9H,1,4-7H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16O
Average Mass128.2120 Da
Monoisotopic Mass128.12012 Da
IUPAC Nameoct-7-en-2-ol
Traditional Nameoct-7-en-2-ol
CAS Registry NumberNot Available
SMILES
CC(O)CCCCC=C
InChI Identifier
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3,8-9H,1,4-7H2,2H3
InChI KeyHSHUHVOEMVTVRS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cinnamomum camphoraPlant
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
logP2.46ALOGPS
logP2.25ChemAxon
logS-2ALOGPS
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 Count5ChemAxon
Refractivity40.4 m³·mol⁻¹ChemAxon
Polarizability16.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037181  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016179  
KNApSAcK IDNot Available
Chemspider ID472134  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound542172  
PDB IDNot Available
ChEBI ID87586  
Good Scents IDNot Available
References
General References