NP-MRD: Showing NP-Card for 3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate (NP0206977)

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Record Information

Version

2.0

Created at

2022-09-05 03:25:00 UTC

Updated at

2022-09-05 03:25:01 UTC

NP-MRD ID

NP0206977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate

Description

3-Methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. 3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate is found in Bridelia balansae. 3-Methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516552D          

 34 33  0  0  0  0            999 V2000
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 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241516552D          

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   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
   12.4263    5.5243    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
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    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
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.9368    0.0000 C   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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(C)=CCOC(=O)CCCCC(C)CC(C)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-20-29(4)25-26-34-32(33)22-19-18-21-30(5)27-31(6)24-23-28(2)3/h25,28,30-31H,7-24,26-27H2,1-6H3

> <INCHI_KEY>
QQAKLYHMDALJCZ-UHFFFAOYSA-N

> <FORMULA>
C32H62O2

> <MOLECULAR_WEIGHT>
478.846

> <EXACT_MASS>
478.474981236

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.6160390970214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate

> <ALOGPS_LOGP>
10.23

> <JCHEM_LOGP>
12.181329532333336

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043362518989951

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
151.42470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.191  24.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.524  24.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.524  22.632   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.858  21.862   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.858  20.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.192  19.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.192  18.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.525  17.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.525  15.702   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.859  14.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.859  13.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.193  12.622   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.193  11.082   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.526  10.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.527   6.462   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.196  10.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.863  10.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.864   6.462   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.860  11.082   0.000  0.00  0.00           C+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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-Methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoic acid	Generator

Chemical Formula

C₃₂H₆₂O₂

Average Mass

478.8460 Da

Monoisotopic Mass

478.47498 Da

IUPAC Name

3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate

Traditional Name

3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(C)=CCOC(=O)CCCCC(C)CC(C)CCC(C)C

InChI Identifier

InChI=1S/C32H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-20-29(4)25-26-34-32(33)22-19-18-21-30(5)27-31(6)24-23-28(2)3/h25,28,30-31H,7-24,26-27H2,1-6H3

InChI Key

QQAKLYHMDALJCZ-UHFFFAOYSA-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

Species Name	Source	Reference
Bridelia balansae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	10.23	ALOGPS
logP	12.18	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	151.42 m³·mol⁻¹	ChemAxon
Polarizability	65.62 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate (NP0206977)

MOL for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

3D MOL for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

3D SDF for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

3D-SDF for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

PDB for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

3D PDB for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

SMILES for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

INCHI for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

Structure for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)

3D Structure for NP0206977 (3-methylhexadec-2-en-1-yl 6,8,11-trimethyldodecanoate)