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Showing NP-Card for Rhodinyl isovalerate (NP0338319)

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Record Information
Version2.0
Created at2024-09-11 14:53:24 UTC
Updated at2024-09-11 14:53:24 UTC
NP-MRD IDNP0338319
Secondary Accession NumbersNone
Natural Product Identification
Common NameRhodinyl isovalerate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338319 (Rhodinyl isovalerate)


  Mrv2104 05262317252D          

 17 16  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
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3D MOL for NP0338319 (Rhodinyl isovalerate)

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3D SDF for NP0338319 (Rhodinyl isovalerate)

  Mrv2104 05262317252D          

 17 16  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338319

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3

> <INCHI_KEY>
OZAWINZSOFVOBJ-UHFFFAOYNA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.367638087854864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-yl 3-methylbutanoate

> <JCHEM_LOGP>
4.683238006333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035596122808537

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.34159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
rhodinyl isovalerate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338319 (Rhodinyl isovalerate)
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PDB for NP0338319 (Rhodinyl isovalerate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.700  -6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.637  -6.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.365  -6.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    6   14                                                       
CONECT    9   10   14                                                       
CONECT   10    9   17                                                       
CONECT   11   13   15                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    4   11                                                  
CONECT   14    5    8    9                                                  
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0338319 (Rhodinyl isovalerate)
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SMILES for NP0338319 (Rhodinyl isovalerate)
CC(C)CC(=O)OCCC(C)CCCC(C)=C
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INCHI for NP0338319 (Rhodinyl isovalerate)
InChI=1/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3
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SynonymsNot Available
Chemical FormulaC15H28O2
Average Mass240.3870 Da
Monoisotopic Mass240.20893 Da
IUPAC Name3,7-dimethyloct-7-en-1-yl 3-methylbutanoate
Traditional Namerhodinyl isovalerate
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)OCCC(C)CCCC(C)=C
InChI Identifier
InChI=1/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3
InChI KeyOZAWINZSOFVOBJ-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
logP4.68ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity72.34 m³·mol⁻¹ChemAxon
Polarizability30.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available