NP-MRD: Showing NP-Card for 15-methyl palmitic acid (NP0143236)

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Record Information

Version

2.0

Created at

2022-09-01 21:56:21 UTC

Updated at

2022-09-01 21:56:21 UTC

NP-MRD ID

NP0143236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-methyl palmitic acid

Description

15-Methylpalmitate, also known as C17:0 Or iso-margaric acid, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 15-Methylpalmitate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 15-methyl palmitic acid is found in Agelas conifera, Callyspongia fallax, Erylus formosus, Malvaviscus arboreus, Myrmekioderma rea, Nepeta cataria, Streptomyces indicus, Suberites massa and Xestospongia muta. A branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -5.2338   -0.2934    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    0.7824    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047    0.3966    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.1589   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    1.6927   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.7461   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.4391   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -1.4203   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -0.7445   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -1.7843    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.3195    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.8183   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -0.3808   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    0.7305    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.1794    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606    0.0762    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    0.5934    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778    1.7844    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -0.3075    1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -1.0521    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.1710    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -0.8620    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738    1.7350    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9250    0.5974    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076    1.0720   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3168   -0.6379    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    1.9197   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    0.2705   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    2.6344    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    2.0037   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    0.4130    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.2779   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -0.0355   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -0.9273   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -2.2242   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.8708    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.3305   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.0144    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -2.6551   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -2.1241    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -2.1591    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -0.5196    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.1062   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -1.4960   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -0.1415   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -1.2655   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.3789    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.5950   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    2.0089    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.5893   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -0.7461    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392   -0.2850    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5598   -0.0877    2.1020 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
M  END


  Mrv1652304032018322D          

 19 18  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

> <INCHI_KEY>
IIUXHTGBZYEGHI-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.457

> <EXACT_MASS>
270.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22119132096559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-methylhexadecanoic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.543601873999999

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.63219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyl palmitic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         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   7.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16    1    2   14                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
15-Methyl hexadecanoic acid	ChEBI
15-Methyl palmitic acid	ChEBI
15-Methylpalmitic acid	ChEBI
C17:0	ChEBI
I-17:0	ChEBI
I-C17:0	ChEBI
I17:0	ChEBI
Iso-C17:0	ChEBI
Iso-margaric acid	ChEBI
Isomargaric acid	ChEBI
15-Methyl hexadecanoate	Generator
15-Methyl palmitate	Generator
Iso-margarate	Generator
Isomargarate	Generator
15-Methylpalmitate	Generator
Isoheptadecanoate	Generator

Chemical Formula

C₁₇H₃₄O₂

Average Mass

270.4570 Da

Monoisotopic Mass

270.25588 Da

IUPAC Name

15-methylhexadecanoic acid

Traditional Name

15-methyl palmitic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

InChI Key

IIUXHTGBZYEGHI-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
Agelas conifera	LOTUS Database	35616633
Callyspongia fallax	LOTUS Database	35616633
Erylus formosus	LOTUS Database	35616633
Malvaviscus arboreus	LOTUS Database	35616633
Myrmekioderma rea	LOTUS Database	35616633
Nepeta cataria	LOTUS Database	35616633
Streptomyces indicus	LOTUS Database	35616633
Suberites massa	LOTUS Database	35616633
Xestospongia muta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:70850 )
branched-chain saturated fatty acid (CHEBI:70850 )
methyl-branched fatty acid (CHEBI:70850 )
Branched fatty acids (LMFA01020012 )

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	7.48	ALOGPS
logP	6.54	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.95	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	14	ChemAxon
Refractivity	81.63 m³·mol⁻¹	ChemAxon
Polarizability	36.22 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

HMDB0061709

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

164860

PDB ID

Not Available

ChEBI ID

70850

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-methyl palmitic acid (NP0143236)

MOL for NP0143236 (15-methyl palmitic acid)

3D MOL for NP0143236 (15-methyl palmitic acid)

3D SDF for NP0143236 (15-methyl palmitic acid)

3D-SDF for NP0143236 (15-methyl palmitic acid)

PDB for NP0143236 (15-methyl palmitic acid)

3D PDB for NP0143236 (15-methyl palmitic acid)

SMILES for NP0143236 (15-methyl palmitic acid)

INCHI for NP0143236 (15-methyl palmitic acid)

Structure for NP0143236 (15-methyl palmitic acid)

3D Structure for NP0143236 (15-methyl palmitic acid)