NP-MRD: Showing NP-Card for methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate (NP0192270)

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Record Information

Version

2.0

Created at

2022-09-04 09:26:37 UTC

Updated at

2022-09-04 09:26:37 UTC

NP-MRD ID

NP0192270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate

Description

METHYLMONTIPORATE B belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. METHYLMONTIPORATE B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.3155    1.3492    2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502    0.2621    1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    0.2604    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    1.5483   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.2221   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    1.5952   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.3559   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.6310    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.6303    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -1.0652    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -1.4436    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -1.9033    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -2.3145   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -2.8335   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -2.3821   -2.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -1.0255   -2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903   -0.3464   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9184   -1.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113   -0.9899   -1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973   -0.3598   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    1.2528    3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3893    2.3264    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -0.7053    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.6069   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188   -0.0162   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192    2.2986   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167    1.4933   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    3.2122   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    2.5667    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    2.3475   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.4151   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    0.1673   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.5665   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    1.0055    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    1.4330    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.4578    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -1.3906    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -2.6449   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -3.9591   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -0.5387   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.8665   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713   -0.5326   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -0.8293    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7906    0.7140   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  3  0
 12 11  1  0
 11 10  3  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 20 42  1  0
 20 43  1  0
 20 44  1  0
 16 40  1  0
 16 41  1  0
 14 38  1  0
 14 39  1  0
  9 36  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 24  1  0
  3 25  1  0
  2 23  1  0
  1 21  1  0
  1 22  1  0
M  END


  Mrv1533004201503482D          

 20 19  0  0  0  0            999 V2000
   -4.1467    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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  2  0  0  0  0
  3  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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0192270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)COCC#CC#CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19-2/h3H,1,4-10,15-16H2,2H3

> <INCHI_KEY>
MJRGTFRAEXMYHE-UHFFFAOYSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99379082759937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.539345267

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278211403595986

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
82.36269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -7.740   1.691   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.407   0.921   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.073   1.691   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.073   3.231   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.739   0.921   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.406   1.691   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.072   0.921   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.262   1.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.595   2.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.929   3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
METHYLMONTIPORic acid b	Generator

Chemical Formula

C₁₇H₂₄O₃

Average Mass

276.3760 Da

Monoisotopic Mass

276.17254 Da

IUPAC Name

methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate

Traditional Name

methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)COCC#CC#CCCCCCCCC=C

InChI Identifier

InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19-2/h3H,1,4-10,15-16H2,2H3

InChI Key

MJRGTFRAEXMYHE-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

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl esters

Alternative Parents

Substituents

Methyl ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.04	ALOGPS
logP	4.54	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	82.36 m³·mol⁻¹	ChemAxon
Polarizability	33.99 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

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

10880374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate (NP0192270)

MOL for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

3D MOL for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

3D SDF for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

3D-SDF for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

PDB for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

3D PDB for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

SMILES for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

INCHI for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

Structure for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)

3D Structure for NP0192270 (methyl 2-(tetradec-13-en-2,4-diyn-1-yloxy)acetate)