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Showing NP-Card for Isogeraniol (NP0084124)

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Record Information
Version2.0
Created at2022-04-29 04:57:16 UTC
Updated at2022-04-29 04:57:16 UTC
NP-MRD IDNP0084124
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsogeraniol
DescriptionCis-Isogeraniol, also known as (3Z)-isogeraniol, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, cis-isogeraniol is considered to be a fatty alcohol lipid molecule. Isogeraniol is found in Aster scaber, Bellis perennis, Daphne odora, Hypera postica, Juniperus durangensis, Rhytidoponera metallica, Xylopia aethiopica and Xylopia aromatica. Cis-Isogeraniol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084124 (Isogeraniol)


  Mrv1652307301920042D          

 12 11  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
   -0.4125   -0.7145    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
    2.4750   -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
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   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
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
Download

3D MOL for NP0084124 (Isogeraniol)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.8925   -0.2875   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.2828   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.7483    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.1706   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -1.4330   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.5716    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.2443    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.0352    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.3954   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -0.0031   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    0.1285   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -1.3645   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781    0.2008   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.2074   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    1.2361    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343    1.5354    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    0.2949    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -1.8490   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.5304   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.5109   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.6165    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.5784    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    2.0682    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.1207    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.4586   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -0.2485   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.6808    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -1.0624    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.9979   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 21  1  0
  5 19  1  0
  5 20  1  0
  4 18  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0084124 (Isogeraniol)


  Mrv1652307301920042D          

 12 11  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
   -0.4125   -0.7145    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
    2.4750   -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
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   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
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC=C(C)C)=C(/C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6-

> <INCHI_KEY>
DTHIOPUFUOMHAY-POHAHGRESA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17242808287641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3,7-dimethylocta-3,6-dien-1-ol

> <JCHEM_LOGP>
2.3464758359999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.03588323569952

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9083046727050306

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.33610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3,7-dimethylocta-3,6-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0084124 (Isogeraniol)

Download
PDB for NP0084124 (Isogeraniol)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10   12                                                  
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    6    7                                                  
CONECT   11    8                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0084124 (Isogeraniol)
Download
SMILES for NP0084124 (Isogeraniol)
[H]\C(CC=C(C)C)=C(/C)CCO
Download
INCHI for NP0084124 (Isogeraniol)
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6-
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View in JSmol
Synonyms
ValueSource
(3Z)-3,7-Dimethyl-3,6-octadien-1-olChEBI
(3Z)-IsogeraniolChEBI
(Z)-Iso-geraniolChEBI
Chemical FormulaC10H18O
Average Mass154.2530 Da
Monoisotopic Mass154.13577 Da
IUPAC Name(3Z)-3,7-dimethylocta-3,6-dien-1-ol
Traditional Name(3Z)-3,7-dimethylocta-3,6-dien-1-ol
CAS Registry NumberNot Available
SMILES
[H]\C(CC=C(C)C)=C(/C)CCO
InChI Identifier
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6-
InChI KeyDTHIOPUFUOMHAY-POHAHGRESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aster scaberLOTUS Database
Bellis perennisLOTUS Database
Daphne odoraLOTUS Database
Hypera posticaLOTUS Database
Juniperus durangensisLOTUS Database
Rhytidoponera metallicaLOTUS Database
Xylopia aethiopicaPlant
Xylopia aromaticaLOTUS 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
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • 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
logP2.35ChemAxon
pKa (Strongest Acidic)17.04ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.34 m³·mol⁻¹ChemAxon
Polarizability19.17 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 IDFDB029713  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362876  
PDB IDNot Available
ChEBI ID144706  
Good Scents IDNot Available
References
General References