NP-MRD: Showing NP-Card for Trimethyltridecanoic acid (NP0086967)

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Record Information

Version

2.0

Created at

2022-05-11 16:35:58 UTC

Updated at

2022-05-11 16:35:58 UTC

NP-MRD ID

NP0086967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trimethyltridecanoic acid

Description

Trimethyltridecanoic acid, also known as 4,8,12-tri-me 13:0 Or 4,8,12-TMTD, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Trimethyltridecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Trimethyltridecanoic acid was first documented in 1968 (PMID: 5656833). A methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.1699    1.5843    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    0.4152   -0.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8998   -0.8688    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.5727   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    0.6919    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.9107    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -0.1014   -0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2189   -0.3230   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    0.1664    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -0.8040   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.4107    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -1.3297   -0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8634   -1.2934   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.2336    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780    0.0053    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    1.1982    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    1.1845    1.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757    2.4398    0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    2.5292    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438    1.6924   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    1.3876    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    0.3720   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -0.8531    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -1.6851   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879   -1.0512    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -0.3977   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    1.4594   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    1.5833    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -0.1576    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.9370    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    1.9541    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.0834    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    0.4630   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.2949   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -0.3655   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    1.1860    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    0.1319    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.6676   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.8120    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.4492    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.6227   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -2.3832   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.8194   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.9077   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -0.2784   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -2.0803   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.5093    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -0.2029    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    0.2968   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    2.5783   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  6
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
M  END


  Mrv0541 02231219312D          

 18 17  0  0  0  0            999 V2000
   27.7666  -13.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0522  -11.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9089  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7657  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1945  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9081  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4802  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6224  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6234  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9089  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4791  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0522  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086967

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)

> <INCHI_KEY>
FUYCAQNCWDAOLQ-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09087535867657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,12-trimethyltridecanoic acid

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
5.783934071666668

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044406408929313

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
76.92639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyltridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      51.831 -24.678   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      50.497 -22.368   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      41.162 -24.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.497 -24.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.828 -24.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.496 -23.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.829 -23.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.163 -23.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.162 -23.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.830 -24.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.495 -24.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.830 -23.907   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.164 -24.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.162 -26.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.497 -26.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.494 -23.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.828 -26.217   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.497 -23.907   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3    6    7   14                                                  
CONECT    4    8   12   15                                                  
CONECT    5    9   16   17                                                  
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   10                                                       
CONECT    9    5   11                                                       
CONECT   10    6    8                                                       
CONECT   11    7    9                                                       
CONECT   12    4   13                                                       
CONECT   13   12   18                                                       
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    1    2   13                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Value	Source
4,8,12-TMTD	ChEBI
4,8,12-Tri-me 13:0	ChEBI
4,8,12-Tri-me C13:0	ChEBI
4,8,12-Trimethyldecylic acid	ChEBI
Trimethyldecanoic acid	ChEBI
4,8,12-Trimethyldecylate	Generator
Trimethyldecanoate	Generator
Trimethyltridecanoate	Generator
4,8,12-Trimethyl-tridecanoate	HMDB
4,8,12-Trimethyl-tridecanoic acid	HMDB
4,8,12-Trimethyltridecanoate	HMDB
4,8,12-Trimethyltridecanoic acid	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Mass

256.4241 Da

Monoisotopic Mass

256.24023 Da

IUPAC Name

4,8,12-trimethyltridecanoic acid

Traditional Name

trimethyltridecanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCC(O)=O

InChI Identifier

InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)

InChI Key

FUYCAQNCWDAOLQ-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:58966 )
methyl-branched fatty acid (CHEBI:58966 )
Branched fatty acids (LMFA01020249 )

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	5.94	ALOGPS
logP	5.78	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.04	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	11	ChemAxon
Refractivity	76.93 m³·mol⁻¹	ChemAxon
Polarizability	33.09 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

HMDB0002396

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022994

KNApSAcK ID

Not Available

Chemspider ID

133527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151503

PDB ID

Not Available

ChEBI ID

58966

Good Scents ID

Not Available

References

General References

Hansen RP, Shorland FB, Prior IA: The occurrence of 4,8,12-trimethyltridecanoic acid in the tissues of rats fed high levels of phytanic acid. Biochim Biophys Acta. 1968 May 1;152(3):642-4. doi: 10.1016/0005-2760(68)90108-2. [PubMed:5656833 ]

Showing NP-Card for Trimethyltridecanoic acid (NP0086967)

MOL for NP0086967 (Trimethyltridecanoic acid)

3D MOL for NP0086967 (Trimethyltridecanoic acid)

3D SDF for NP0086967 (Trimethyltridecanoic acid)

3D-SDF for NP0086967 (Trimethyltridecanoic acid)

PDB for NP0086967 (Trimethyltridecanoic acid)

3D PDB for NP0086967 (Trimethyltridecanoic acid)

SMILES for NP0086967 (Trimethyltridecanoic acid)

INCHI for NP0086967 (Trimethyltridecanoic acid)

Structure for NP0086967 (Trimethyltridecanoic acid)

3D Structure for NP0086967 (Trimethyltridecanoic acid)