NP-MRD: Showing NP-Card for 2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid (NP0153270)

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Record Information

Version

2.0

Created at

2022-09-02 09:53:53 UTC

Updated at

2022-09-02 09:53:53 UTC

NP-MRD ID

NP0153270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211532D          

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M  END

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M  END


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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(C)C(O)CCC(C)CCCC(CC\C=C(/C)CCCC(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H56O3/c1-7-9-10-18-26(6)28(30)22-21-25(5)17-13-20-27(29(31)32)19-12-16-24(4)15-11-14-23(3)8-2/h16,23,25-28,30H,7-15,17-22H2,1-6H3,(H,31,32)/b24-16+

> <INCHI_KEY>
XNKCXIVTHOKBMZ-LFVJCYFKSA-N

> <FORMULA>
C29H56O3

> <MOLECULAR_WEIGHT>
452.764

> <EXACT_MASS>
452.422945663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.67167691179037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3E)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
9.789850483000002

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.069116938032746

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.803688437635178

> <JCHEM_PKA_STRONGEST_BASIC>
-1.018969047593158

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
139.10300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3E)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   7.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      22.838  11.646   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.839   7.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.509   7.796   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.176  12.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.176  13.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.843  14.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.510  14.726   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.510  16.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.174   7.796   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      33.508   7.026   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      30.840   7.026   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₆O₃

Average Mass

452.7640 Da

Monoisotopic Mass

452.42295 Da

IUPAC Name

2-[(3E)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid

Traditional Name

2-[(3E)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(C)C(O)CCC(C)CCCC(CC\C=C(/C)CCCC(C)CC)C(O)=O

InChI Identifier

InChI=1S/C29H56O3/c1-7-9-10-18-26(6)28(30)22-21-25(5)17-13-20-27(29(31)32)19-12-16-24(4)15-11-14-23(3)8-2/h16,23,25-28,30H,7-15,17-22H2,1-6H3,(H,31,32)/b24-16+

InChI Key

XNKCXIVTHOKBMZ-LFVJCYFKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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	8.4	ALOGPS
logP	9.79	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	139.1 m³·mol⁻¹	ChemAxon
Polarizability	59.67 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

LOTUS database [Link]

Showing NP-Card for 2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid (NP0153270)

MOL for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

3D MOL for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

3D SDF for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

3D-SDF for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

PDB for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

3D PDB for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

SMILES for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

INCHI for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

Structure for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)

3D Structure for NP0153270 (2-[(3e)-4,8-dimethyldec-3-en-1-yl]-9-hydroxy-6,10-dimethylpentadecanoic acid)