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Showing NP-Card for 3,7-dimethylocta-1,6-diene-1,3-diol (NP0242455)

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Record Information
Version2.0
Created at2022-09-07 02:46:35 UTC
Updated at2022-09-07 02:46:35 UTC
NP-MRD IDNP0242455
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,7-dimethylocta-1,6-diene-1,3-diol
DescriptionHydroxylinalool belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 3,7-dimethylocta-1,6-diene-1,3-diol is found in Salvia sclarea. 3,7-dimethylocta-1,6-diene-1,3-diol was first documented in 2013 (PMID: 24148483). Based on a literature review a small amount of articles have been published on hydroxylinalool (PMID: 29368956) (PMID: 31869649) (PMID: 30807003) (PMID: 26501053).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)


  Mrv1652309072204462D          

 12 11  0  0  0  0            999 V2000
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    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
    1.6500    1.4289    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
M  END
Download

3D MOL for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.1410    1.0668   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.4811    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.8284    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    1.0815   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.4638    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    0.2583   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.3611   -0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6915   -1.7146    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.4836   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.5225    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.2774    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -0.8445    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    1.3802    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    0.2603   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    1.9354   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -1.2271    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -1.5276    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -0.6893    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    2.0409   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.1622    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -0.4614    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -0.3811   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    1.2366   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -1.6875    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.2684   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.3344   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.0043   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    1.3986    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    0.9037    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   -0.7163   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
 10 11  2  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
M  END
Download

3D SDF for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)


  Mrv1652309072204462D          

 12 11  0  0  0  0            999 V2000
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    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
    1.6500    1.4289    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0242455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)C=CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)5-4-6-10(3,12)7-8-11/h5,7-8,11-12H,4,6H2,1-3H3

> <INCHI_KEY>
LCRYKIFRBLQIAW-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.28363660317135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-diene-1,3-diol

> <JCHEM_LOGP>
2.057079981666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.167941833922974

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.676265576915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9795906922177497

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
52.18429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,6-diene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)

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PDB for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.700   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.644   0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)
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SMILES for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)
CC(C)=CCCC(C)(O)C=CO
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INCHI for NP0242455 (3,7-dimethylocta-1,6-diene-1,3-diol)
InChI=1S/C10H18O2/c1-9(2)5-4-6-10(3,12)7-8-11/h5,7-8,11-12H,4,6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O2
Average Mass170.2520 Da
Monoisotopic Mass170.13068 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)(O)C=CO
InChI Identifier
InChI=1S/C10H18O2/c1-9(2)5-4-6-10(3,12)7-8-11/h5,7-8,11-12H,4,6H2,1-3H3
InChI KeyLCRYKIFRBLQIAW-UHFFFAOYSA-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
Salvia sclareaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Tertiary alcohol
    • 

  • Enol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00052504  
Chemspider ID57524150  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound537782  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shao JH, Chen J, Xu XQ, Zhao CC, Dong ZL, Liu WY, Shen J: Chemical constituents and biological activities of Viburnum macrocephalum f. keteleeri. Nat Prod Res. 2019 Jun;33(11):1612-1616. doi: 10.1080/14786419.2018.1428593. Epub  2018 Jan 25. [PubMed:29368956  ] 
  2. Bonatto Machado de Castilhos M, Luiz Del Bianchi V, Gomez-Alonso S, Garcia-Romero E, Hermosin-Gutierrez I: Sensory descriptive and comprehensive GC-MS as suitable tools to characterize the effects of alternative winemaking procedures on wine aroma. Part II: BRS Rubea and BRS Cora. Food Chem. 2020 May 1;311:126025. doi: 10.1016/j.foodchem.2019.126025. Epub 2019  Dec 13. [PubMed:31869649  ] 
  3. Serra S, De Simeis D: A Study on the Lipase-catalysed Acylation of 6,7-Dihydroxy-linalool. Nat Prod Commun. 2016 Sep;11(9):1217-1220. [PubMed:30807003  ] 
  4. Elsharif SA, Banerjee A, Buettner A: Structure-odor relationships of linalool, linalyl acetate and their corresponding oxygenated derivatives. Front Chem. 2015 Oct 6;3:57. doi: 10.3389/fchem.2015.00057. eCollection 2015. [PubMed:26501053  ] 
  5. Schievano E, D'Ambrosio M, Mazzaretto I, Ferrarini R, Magno F, Mammi S, Favaro G: Identification of wine aroma precursors in Moscato Giallo grape juice: a nuclear magnetic resonance and liquid chromatography-mass spectrometry tandem study. Talanta. 2013 Nov 15;116:841-51. doi: 10.1016/j.talanta.2013.07.049. Epub 2013  Aug 7. [PubMed:24148483  ] 
  6. LOTUS database [Link]