NP-MRD: Showing NP-Card for Methyl 15-cyanopentadecanoate (NP0335469)

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Record Information

Version

2.0

Created at

2024-09-11 01:45:05 UTC

Updated at

2024-09-11 01:45:05 UTC

NP-MRD ID

NP0335469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 15-cyanopentadecanoate

Description

Methyl 15-cyanopentadecanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 15-cyanopentadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methyl 15-cyanopentadecanoate has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make methyl 15-cyanopentadecanoate a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652308021918022D          

 20 19  0  0  0  0            999 V2000
 9997.7378 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4524 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1669 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8817 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5963 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3117 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0250 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7404 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4537 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1691 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8845 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7092 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5338 9999.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0232 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3066 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5918 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8773 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1627 9999.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4461 9999.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.877310000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCCCCCCCCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3

> <INCHI_KEY>
NWDLYWNGKGFCQE-UHFFFAOYSA-N

> <FORMULA>
C17H31NO2

> <MOLECULAR_WEIGHT>
281.4335

> <EXACT_MASS>
281.235479241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40986325901321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 15-cyanopentadecanoate

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.140183935333335

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
82.49739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15-cyanopentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-AUG-19         0                                  
HETATM    1  C   UNK     0    8662.4448666.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.7788665.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.1128666.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.4468665.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8667.7808666.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.1158665.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.4478666.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8671.7828665.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8673.1148666.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8674.4498665.522   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8675.7848666.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8677.3248666.291   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8678.8638666.291   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8661.1108665.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8659.7728666.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.4388665.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8657.1048666.291   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8655.7708665.522   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8654.4338666.295   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8657.1048667.830   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
Methyl 15-cyanopentadecanoic acid	Generator
Methyl 15-cyanopentadecanoate	HMDB

Chemical Formula

C₁₇H₃₁NO₂

Average Mass

281.4335 Da

Monoisotopic Mass

281.23548 Da

IUPAC Name

methyl 15-cyanopentadecanoate

Traditional Name

methyl 15-cyanopentadecanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCCCCCCCCCCCCCC#N

InChI Identifier

InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3

InChI Key

NWDLYWNGKGFCQE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	6.56	ALOGPS
logP	5.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.09 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	82.5 m³·mol⁻¹	ChemAxon
Polarizability	36.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032791

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010763

KNApSAcK ID

Not Available

Chemspider ID

30776953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85756565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Methyl 15-cyanopentadecanoate (NP0335469)

MOL for NP0335469 (Methyl 15-cyanopentadecanoate)

3D MOL for NP0335469 (Methyl 15-cyanopentadecanoate)

3D SDF for NP0335469 (Methyl 15-cyanopentadecanoate)

3D-SDF for NP0335469 (Methyl 15-cyanopentadecanoate)

PDB for NP0335469 (Methyl 15-cyanopentadecanoate)

3D PDB for NP0335469 (Methyl 15-cyanopentadecanoate)

SMILES for NP0335469 (Methyl 15-cyanopentadecanoate)

INCHI for NP0335469 (Methyl 15-cyanopentadecanoate)

Structure for NP0335469 (Methyl 15-cyanopentadecanoate)

3D Structure for NP0335469 (Methyl 15-cyanopentadecanoate)