NP-MRD: Showing NP-Card for jobosnoic acid (NP0332730)

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Record Information

Version

1.0

Created at

2024-03-21 22:45:13 UTC

Updated at

2024-03-21 22:57:01 UTC

NP-MRD ID

NP0332730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jobosnoic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212422452D          

 18 17  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    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
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332730

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C16H32O2/c1-4-5-6-7-8-9-10-11-14(2)12-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)

> <INCHI_KEY>
ILOORJBAWCAGSO-UHFFFAOYNA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.43

> <EXACT_MASS>
256.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39032115054548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyltetradecanoic acid

> <JCHEM_LOGP>
6.197450822333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999791663815619

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.00469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyltetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   6.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.530  10.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₃₂O₂

Average Mass

256.4300 Da

Monoisotopic Mass

256.24023 Da

IUPAC Name

2,5-dimethyltetradecanoic acid

Traditional Name

2,5-dimethyltetradecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)CCC(C)C(O)=O

InChI Identifier

InChI=1/C16H32O2/c1-4-5-6-7-8-9-10-11-14(2)12-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)

InChI Key

ILOORJBAWCAGSO-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_ NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.2	ChemAxon
pKa (Strongest Acidic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	77 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for jobosnoic acid (NP0332730)

MOL for NP0332730 (jobosnoic acid)

3D MOL for NP0332730 (jobosnoic acid)

3D SDF for NP0332730 (jobosnoic acid)

3D-SDF for NP0332730 (jobosnoic acid)

PDB for NP0332730 (jobosnoic acid)

3D PDB for NP0332730 (jobosnoic acid)

SMILES for NP0332730 (jobosnoic acid)

INCHI for NP0332730 (jobosnoic acid)

Structure for NP0332730 (jobosnoic acid)

3D Structure for NP0332730 (jobosnoic acid)