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Showing NP-Card for 6,10-dihydromyrcenol (NP0334246)

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Record Information
Version2.0
Created at2024-09-09 22:48:55 UTC
Updated at2024-09-09 22:48:55 UTC
NP-MRD IDNP0334246
Secondary Accession NumbersNone
Natural Product Identification
Common Name6,10-dihydromyrcenol
DescriptionFlavouring compound [Flavornet]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334246 (6,10-dihydromyrcenol)


  Mrv2104 05252301212D          

 12 10  0  0  0  0            999 V2000
   -2.2327    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0334246 (6,10-dihydromyrcenol)

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3D SDF for NP0334246 (6,10-dihydromyrcenol)

  Mrv2104 05252301212D          

 12 10  0  0  0  0            999 V2000
   -2.2327    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)O.CCCCC(C)C=C

> <INCHI_IDENTIFIER>
InChI=1/C8H16.C3H8O/c1-4-6-7-8(3)5-2;1-3(2)4/h5,8H,2,4,6-7H2,1,3H3;3-4H,1-2H3

> <INCHI_KEY>
KONVERQQNMMJBW-UHFFFAOYNA-N

> <FORMULA>
C11H24O

> <MOLECULAR_WEIGHT>
172.312

> <EXACT_MASS>
172.182715393

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
15.252902602603422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhept-1-ene; propan-2-ol

> <JCHEM_LOGP>
3.558737667666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.6019

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-heptene; isopropyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334246 (6,10-dihydromyrcenol)
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PDB for NP0334246 (6,10-dihydromyrcenol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.168   0.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.834   0.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.167   1.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.834  -0.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.501  -0.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.500   0.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.167  -0.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.167   0.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.664   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.664  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.894  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.354  -0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    5    7                                                  
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   20    0
END

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3D PDB for NP0334246 (6,10-dihydromyrcenol)
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SMILES for NP0334246 (6,10-dihydromyrcenol)
CC(C)O.CCCCC(C)C=C
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INCHI for NP0334246 (6,10-dihydromyrcenol)
InChI=1/C8H16.C3H8O/c1-4-6-7-8(3)5-2;1-3(2)4/h5,8H,2,4,6-7H2,1,3H3;3-4H,1-2H3
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SynonymsNot Available
Chemical FormulaC11H24O
Average Mass172.3120 Da
Monoisotopic Mass172.18272 Da
IUPAC Name3-methylhept-1-ene; propan-2-ol
Traditional Name3-methyl-1-heptene; isopropyl alcohol
CAS Registry NumberNot Available
SMILES
CC(C)O.CCCCC(C)C=C
InChI Identifier
InChI=1/C8H16.C3H8O/c1-4-6-7-8(3)5-2;1-3(2)4/h5,8H,2,4,6-7H2,1,3H3;3-4H,1-2H3
InChI KeyKONVERQQNMMJBW-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.6 m³·mol⁻¹ChemAxon
Polarizability15.25 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 IDNot Available
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 IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available