NP-MRD: Showing NP-Card for methyl ester (NP0332731)

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Record Information

Version

2.0

Created at

2024-03-21 22:52:12 UTC

Updated at

2024-09-03 04:20:07 UTC

NP-MRD ID

NP0332731

Natural Product DOI

https://doi.org/10.57994/1992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl ester

Description

Methyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. methyl ester was first documented in 2024 (PMID: 39307743). Based on a literature review a significant number of articles have been published on methyl ester (PMID: 39311911) (PMID: 39308590) (PMID: 39306267) (PMID: 39304676) (PMID: 39300152) (PMID: 39287563).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212422522D          

 19 18  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(C)CCC(C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1/C17H34O2/c1-5-6-7-8-9-10-11-12-15(2)13-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3

> <INCHI_KEY>
CVXHJMUQPBVUMS-UHFFFAOYNA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.457

> <EXACT_MASS>
270.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.363223424437734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,5-dimethyltetradecanoate

> <JCHEM_LOGP>
6.343344878333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0598110685386795

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.7738

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,5-dimethyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.196  10.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.197   6.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.530  10.312   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.864   8.002   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      31.198   8.772   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₄O₂

Average Mass

270.4570 Da

Monoisotopic Mass

270.25588 Da

IUPAC Name

methyl 2,5-dimethyltetradecanoate

Traditional Name

methyl 2,5-dimethyltetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)CCC(C)C(=O)OC

InChI Identifier

InChI=1/C17H34O2/c1-5-6-7-8-9-10-11-12-15(2)13-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3

InChI Key

CVXHJMUQPBVUMS-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.34	ChemAxon
pKa (Strongest Basic)	-7.1	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	13	ChemAxon
Refractivity	81.77 m³·mol⁻¹	ChemAxon
Polarizability	35.36 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

Ester

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu JJ, Peng ZC, He J, Ding K, Xu JK, Zhang WK: [A new secoiridoid from Cornus officinalis]. Zhongguo Zhong Yao Za Zhi. 2024 Aug;49(15):4111-4117. doi: 10.19540/j.cnki.cjcmm.20240507.201. [PubMed:39307743 ]
Lanzer JD, Wienecke LM, Ramirez Flores RO, Zylla MM, Kley C, Hartmann N, Sicklinger F, Schultz JH, Frey N, Saez-Rodriguez J, Leuschner F: Single-cell transcriptomics reveal distinctive patterns of fibroblast activation in heart failure with preserved ejection fraction. Basic Res Cardiol. 2024 Sep 23. doi: 10.1007/s00395-024-01074-w. [PubMed:39311911 ]
Manuel RS, Rundquist A, Ambrogi M, Scharpf BR, Peterson NT, Sandhu JK, Chandrashekar S, Ridlon M, Crawford LK, Keil-Stietz KP, Peterson RE, Vezina CM: The aryl hydrocarbon receptor agonist ITE reduces inflammation and urinary dysfunction in a mouse model of autoimmune prostatitis. Am J Clin Exp Urol. 2024 Aug 25;12(4):149-161. doi: 10.62347/PEGK4888. eCollection 2024. [PubMed:39308590 ]
Sudhakaran A, Peter MCS: Effects of L-NAME and air exposure on mitochondrial energetic markers, thyroid hormone receptor/regulator system and stress/ease-responsive receptor expression in the brain/gut axis of zebrafish. Comp Biochem Physiol C Toxicol Pharmacol. 2024 Sep 19:110043. doi: 10.1016/j.cbpc.2024.110043. [PubMed:39306267 ]
Gad MS, Fawaz HE: Artificial neural network based forecasting of diesel engine performance and emissions utilizing waste cooking biodiesel. Sci Rep. 2024 Sep 20;14(1):21980. doi: 10.1038/s41598-024-71675-x. [PubMed:39304676 ]
Abdel Hamid EM, Amer AM, Mahmoud AK, Mokbl EM, Hassan MA, Abdel-Monaim MO, Amin RH, Tharwat KM: Box-Behnken design (BBD) for optimization and simulation of biolubricant production from biomass using aspen plus with techno-economic analysis. Sci Rep. 2024 Sep 18;14(1):21769. doi: 10.1038/s41598-024-71266-w. [PubMed:39300152 ]
Liu H, Hussain S, Ali Sheikh Z, Aftab S, Al-Enizi AM, Adaikalam K, Kim HS, Jung J, Kim DK, Vikraman D, Kang J: Enhancement of Electron Transport Characteristics Using MXene-MnFeO(3) Nanocomposite Integration with Fullerene Derivatives for the Perovskite-Based Solar Cells and Detectors. ACS Appl Mater Interfaces. 2024 Sep 17. doi: 10.1021/acsami.4c08986. [PubMed:39287563 ]
Liang M, Sun X, Guo M, Wu H, Zhao L, Zhang J, He J, Ma X, Yu Z, Yong Y, Gooneratne R, Ju X, Liu X: Baicalin methyl ester prevents the LPS - induced mice intestinal barrier damage in vivo and in vitro via P65/TNF-alpha/MLCK/ZO-1 signal pathway. Biomed Pharmacother. 2024 Sep 18;180:117417. doi: 10.1016/j.biopha.2024.117417. [PubMed:39298909 ]
Lu X, Wang Y, Geng N, Zou Z, Feng X, Wang Y, Xu Z, Zhang N, Pu J: Dysregulated Mitochondrial Calcium Causes Spiral Artery Remodeling Failure in Preeclampsia. Hypertension. 2024 Sep 18. doi: 10.1161/HYPERTENSIONAHA.124.23046. [PubMed:39291377 ]
Jiang X, Qin Y, Wang H, Jia Z, Liu Y, Xiong Z, Zhao L: Cell Membrane-Camouflaged Biomimetic Magnetic Fluorescent Nanoparticles with Enhanced Stability for High-Performance Lead Drug Discovery. Anal Chem. 2024 Sep 15. doi: 10.1021/acs.analchem.4c02695. [PubMed:39279132 ]

Showing NP-Card for methyl ester (NP0332731)

MOL for NP0332731 (methyl ester)

3D MOL for NP0332731 (methyl ester)

3D SDF for NP0332731 (methyl ester)

3D-SDF for NP0332731 (methyl ester)

PDB for NP0332731 (methyl ester)

3D PDB for NP0332731 (methyl ester)

SMILES for NP0332731 (methyl ester)

INCHI for NP0332731 (methyl ester)

Structure for NP0332731 (methyl ester)

3D Structure for NP0332731 (methyl ester)