NP-MRD: Showing NP-Card for 3-Oxotetradecanoic acid (NP0091120)

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Record Information

Version

2.0

Created at

2022-05-11 18:31:15 UTC

Updated at

2022-05-11 18:31:15 UTC

NP-MRD ID

NP0091120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Oxotetradecanoic acid

Description

3-Oxotetradecanoic 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. 3-Oxotetradecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxotetradecanoic acid exists in all eukaryotes, ranging from yeast to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 42  0  0  0  0  0  0  0  0999 V2000
   -7.2026   -0.0879   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101    0.0679   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017   -0.8381    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -0.6370   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.7395    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    0.8447   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -0.0746    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.1451    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.7346    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.5031    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.8978    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.9952    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    2.0509    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.1978   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.1620   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    1.3239   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -0.8059   -1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -0.8993   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442   -0.3840    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499    0.8359   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.0879   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858    1.1460   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197   -1.8990   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.6335    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.4362    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -0.8254   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    1.0720    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    1.4493   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    0.6345   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.9149   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.1552    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -1.1092    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -0.1066   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    1.2010    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -0.4934    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.8008    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -1.2179    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270   -0.7157   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    1.6263    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.2417    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.5812   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.0164    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994   -1.4184   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
 12 14  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
M  END


  Mrv0541 02241201182D          

 17 16  0  0  0  0            999 V2000
   12.3677   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0821   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5111   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9401   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6545   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3690   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0835   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7979   -7.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0835   -6.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6545   -6.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)

> <INCHI_KEY>
XLKOZYOVXNPWGT-UHFFFAOYSA-N

> <FORMULA>
C14H26O3

> <MOLECULAR_WEIGHT>
242.3544

> <EXACT_MASS>
242.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.635000713083702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxotetradecanoic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.700162086333334

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
68.5748

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      23.086 -13.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.420 -13.966   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.754 -13.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.087 -13.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.421 -13.196   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.755 -13.966   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.088 -13.196   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.422 -13.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.756 -13.196   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      35.089 -13.966   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.756 -11.656   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.753 -13.966   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.419 -13.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.085 -13.966   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      31.088 -11.656   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.752 -13.196   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.418 -13.966   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15    7                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
3-Oxotetradecanoate	Generator
3-Oxomyristic acid	ChEBI
3-Oxomyristate	Generator
3-oxo-Tetradecanoate	HMDB
3-oxo-Tetradecanoic acid	HMDB

Chemical Formula

C₁₄H₂₆O₃

Average Mass

242.3544 Da

Monoisotopic Mass

242.18819 Da

IUPAC Name

3-oxotetradecanoic acid

Traditional Name

3-oxotetradecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)

InChI Key

XLKOZYOVXNPWGT-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 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
Beta-keto acid
Keto fatty acid
Beta-hydroxy ketone
Keto acid
1,3-dicarbonyl compound
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:37270 )
3-oxo monocarboxylic acid (CHEBI:37270 )
oxo fatty acid (CHEBI:37270 )
Oxo fatty acids (LMFA01060099 )

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	4.58	ALOGPS
logP	4.7	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	68.57 m³·mol⁻¹	ChemAxon
Polarizability	29.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0010730

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027877

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

Not Available

Showing NP-Card for 3-Oxotetradecanoic acid (NP0091120)

MOL for NP0091120 (3-Oxotetradecanoic acid)

3D MOL for NP0091120 (3-Oxotetradecanoic acid)

3D SDF for NP0091120 (3-Oxotetradecanoic acid)

3D-SDF for NP0091120 (3-Oxotetradecanoic acid)

PDB for NP0091120 (3-Oxotetradecanoic acid)

3D PDB for NP0091120 (3-Oxotetradecanoic acid)

SMILES for NP0091120 (3-Oxotetradecanoic acid)

INCHI for NP0091120 (3-Oxotetradecanoic acid)

Structure for NP0091120 (3-Oxotetradecanoic acid)

3D Structure for NP0091120 (3-Oxotetradecanoic acid)