NP-MRD: Showing NP-Card for delta-Tetradecalactone (NP0336565)

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Record Information

Version

2.0

Created at

2024-09-11 06:52:51 UTC

Updated at

2024-09-11 06:52:51 UTC

NP-MRD ID

NP0336565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

delta-Tetradecalactone

Description

delta-Tetradecalactone was first documented in 2019 (PMID: 31787678). Based on a literature review a small amount of articles have been published on delta-Tetradecalactone (PMID: 35448519) (PMID: 38447432) (PMID: 34202281).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309252D          

 16 16  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC1CCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3

> <INCHI_KEY>
SKQYTJLYRIFFCO-UHFFFAOYNA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.82309200851461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-nonyloxan-2-one

> <JCHEM_LOGP>
4.645198045333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041514923717076

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.05890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
δ-tetradecalactone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+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   10                                                       
CONECT    9   11   12                                                       
CONECT   10    8   13                                                       
CONECT   11    9   13                                                       
CONECT   12    9   14                                                       
CONECT   13   10   11   16                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
Δ-tetradecalactone	Generator

Chemical Formula

C₁₄H₂₆O₂

Average Mass

226.3600 Da

Monoisotopic Mass

226.19328 Da

IUPAC Name

6-nonyloxan-2-one

Traditional Name

δ-tetradecalactone

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1CCCC(=O)O1

InChI Identifier

InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3

InChI Key

SKQYTJLYRIFFCO-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	4.65	ChemAxon
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	8	ChemAxon
Refractivity	66.06 m³·mol⁻¹	ChemAxon
Polarizability	28.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

Ueda S, Hosoda M, Kasamatsu K, Horiuchi M, Nakabayashi R, Kang B, Shinohara M, Nakanishi H, Ohto-Nakanishi T, Yamanoue M, Shirai Y: Production of Hydroxy Fatty Acids, Precursors of gamma-Hexalactone, Contributes to the Characteristic Sweet Aroma of Beef. Metabolites. 2022 Apr 6;12(4):332. doi: 10.3390/metabo12040332. [PubMed:35448519 ]
Zhu J, Chen S, Zhu B, Ma C, Qiu H, Chen L, Tong S: Enantiomeric analysis of gamma(delta)-lactones by reversed phase high performance liquid chromatography using amylose tris(5-chloro-2-methylphenylcarbamate) as stationary phase. J Chromatogr A. 2024 Apr 12;1720:464779. doi: 10.1016/j.chroma.2024.464779. Epub 2024 Feb 29. [PubMed:38447432 ]
Samfass J, Stark TD, Hofmann TF: Sensory-Directed Identification of Creaminess-Enhancing Semi-Volatile Lactones in Crumb Chocolate. Foods. 2021 Jun 25;10(7):1483. doi: 10.3390/foods10071483. [PubMed:34202281 ]
Yoshinaga K, Tago A, Yoshinaga-Kiriake A, Nagai T, Yoshida A, Gotoh N: Effects of Heat Treatment on Lactone Content of Butter and Margarine. J Oleo Sci. 2019;68(12):1295-1301. doi: 10.5650/jos.ess19234. [PubMed:31787678 ]

Showing NP-Card for delta-Tetradecalactone (NP0336565)

MOL for NP0336565 (delta-Tetradecalactone)

3D MOL for NP0336565 (delta-Tetradecalactone)

3D SDF for NP0336565 (delta-Tetradecalactone)

3D-SDF for NP0336565 (delta-Tetradecalactone)

PDB for NP0336565 (delta-Tetradecalactone)

3D PDB for NP0336565 (delta-Tetradecalactone)

SMILES for NP0336565 (delta-Tetradecalactone)

INCHI for NP0336565 (delta-Tetradecalactone)

Structure for NP0336565 (delta-Tetradecalactone)

3D Structure for NP0336565 (delta-Tetradecalactone)