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Showing NP-Card for sitosteryl-18:2 (NP0050068)

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Record Information
Version2.0
Created at2022-03-17 21:22:42 UTC
Updated at2022-03-17 21:22:42 UTC
NP-MRD IDNP0050068
Secondary Accession NumbersNone
Natural Product Identification
Common Namesitosteryl-18:2
Description(R)-Sulcatol 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. sitosteryl-18:2 is found in Aristolochia trilobata , Averrhoa carambola, Daphne papyracea, Daucus carota, Davidsoniella virescens, Gonioctena viminalis, Hypnogyra angularis, Osmanthus fragrans , Brassica hirta and Zingiber officinale. Thus, (R)-sulcatol is considered to be a fatty alcohol lipid molecule (R)-Sulcatol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050068 (sitosteryl-18:2)


  Mrv1652308141918282D          

  9  8  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0050068 (sitosteryl-18:2)

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3D SDF for NP0050068 (sitosteryl-18:2)

  Mrv1652308141918282D          

  9  8  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCC=C(C)C

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

> <INCHI_KEY>
OHEFFKYYKJVVOX-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.18920419135975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylhept-5-en-2-ol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.9924739156666669

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.804710890025884

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5720194567026784

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.1543

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-5-hepten-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050068 (sitosteryl-18:2)
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PDB for NP0050068 (sitosteryl-18:2)
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    6    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 NP0050068 (sitosteryl-18:2)
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SMILES for NP0050068 (sitosteryl-18:2)
CC(O)CCC=C(C)C
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INCHI for NP0050068 (sitosteryl-18:2)
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
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Synonyms
ValueSource
6-Methyl-5-hepten-2-olChEBI
6-Methylhept-5-en-2-olChEBI
Chemical FormulaC8H16O
Average Mass128.2120 Da
Monoisotopic Mass128.12012 Da
IUPAC Name6-methylhept-5-en-2-ol
Traditional Name6-methyl-5-hepten-2-ol
CAS Registry NumberNot Available
SMILES
CC(O)CCC=C(C)C
InChI Identifier
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
InChI KeyOHEFFKYYKJVVOX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aristolochia trilobataPlant
Averrhoa carambolaLOTUS Database
Daphne papyraceaLOTUS Database
Daucus carotaLOTUS Database
Davidsoniella virescensLOTUS Database
Glycine maxFooDB
Gonioctena viminalisLOTUS Database
Hypnogyra angularisLOTUS Database
Osmanthus fragransPlant
Pyrus communisFooDB
    • Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage o...
Sinapis albaPlant
Vigna radiataFooDB
Zingiber officinaleLOTUS 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
logP2.29ALOGPS
logP1.99ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)17.8ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.15 m³·mol⁻¹ChemAxon
Polarizability16.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030030  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001328  
KNApSAcK IDC00029580  
Chemspider ID19533  
KEGG Compound IDC07288  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20745  
PDB IDNot Available
ChEBI ID15833  
Good Scents IDNot Available
References
General References