NP-MRD: Showing NP-Card for 3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate (NP0206913)

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Record Information

Version

2.0

Created at

2022-09-05 03:19:44 UTC

Updated at

2022-09-05 03:19:44 UTC

NP-MRD ID

NP0206913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate

Description

3-Methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate 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 10,12,15-trimethylhexadecanoate is found in Bridelia balansae. 3-Methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523282D          

 38 37  0  0  0  0            999 V2000
    4.1842   14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6132   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171523282D          

 38 37  0  0  0  0            999 V2000
    4.1842   14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   14.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    7.3658    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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206913

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)29-30-38-36(37)26-23-20-17-16-19-22-25-34(5)31-35(6)28-27-32(2)3/h29,32,34-35H,7-28,30-31H2,1-6H3

> <INCHI_KEY>
NTDKTEVRSWDPFN-UHFFFAOYSA-N

> <FORMULA>
C36H70O2

> <MOLECULAR_WEIGHT>
534.954

> <EXACT_MASS>
534.537581494

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01196407959145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
13.959604192333337

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043362505803458

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
169.82870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.811  27.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.144  26.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.144  25.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.478  24.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.478  22.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.812  22.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.812  20.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.145  19.909   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.145  18.369   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.479  17.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.479  16.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.813  15.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.813  13.749   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.146  12.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.814  11.439   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.147   9.129   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.150  12.979   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.818  12.979   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.819   9.129   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.480  13.749   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   38                                                  
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                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

View in JSmol

Synonyms

Value	Source
3-Methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoic acid	Generator

Chemical Formula

C₃₆H₇₀O₂

Average Mass

534.9540 Da

Monoisotopic Mass

534.53758 Da

IUPAC Name

3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate

Traditional Name

3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)29-30-38-36(37)26-23-20-17-16-19-22-25-34(5)31-35(6)28-27-32(2)3/h29,32,34-35H,7-28,30-31H2,1-6H3

InChI Key

NTDKTEVRSWDPFN-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	10.73	ALOGPS
logP	13.96	ChemAxon
logS	-7.6	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	29	ChemAxon
Refractivity	169.83 m³·mol⁻¹	ChemAxon
Polarizability	74.01 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 10,12,15-trimethylhexadecanoate (NP0206913)

MOL for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

3D MOL for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

3D SDF for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

3D-SDF for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

PDB for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

3D PDB for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

SMILES for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

INCHI for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

Structure for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)

3D Structure for NP0206913 (3-methylhexadec-2-en-1-yl 10,12,15-trimethylhexadecanoate)