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Showing NP-Card for methyl 19-(furan-2-yl)nonadec-5-ynoate (NP0283969)

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Record Information
Version2.0
Created at2022-09-09 11:28:07 UTC
Updated at2022-09-09 11:28:07 UTC
NP-MRD IDNP0283969
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 19-(furan-2-yl)nonadec-5-ynoate
DescriptionCHEMBL521615 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 19-(furan-2-yl)nonadec-5-ynoate is found in Polyalthia evecta. Based on a literature review very few articles have been published on CHEMBL521615.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)


  Mrv1652309092213282D          

 27 27  0  0  0  0            999 V2000
    1.6953   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -8.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -6.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    0.0000 O   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  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
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3D MOL for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)

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3D SDF for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)

  Mrv1652309092213282D          

 27 27  0  0  0  0            999 V2000
    1.6953   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -8.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -6.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -7.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    0.0000 O   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  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCC#CCCCCCCCCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O3/c1-26-24(25)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-20-18-22-27-23/h18,20,22H,2-10,12,14-17,19,21H2,1H3

> <INCHI_KEY>
AQNHEYASQIWORC-UHFFFAOYSA-N

> <FORMULA>
C24H38O3

> <MOLECULAR_WEIGHT>
374.565

> <EXACT_MASS>
374.282095084

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32789306452134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 19-(furan-2-yl)nonadec-5-ynoate

> <JCHEM_LOGP>
7.803601314999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.808381335093838

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
112.258

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 19-(furan-2-yl)nonadec-5-ynoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)
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PDB for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.164 -14.189   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.498 -14.959   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.832 -14.189   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.832 -12.649   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.166 -14.959   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.499 -14.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.833 -14.959   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.167 -14.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.500 -13.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.834 -12.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.168 -13.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.501 -12.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.835 -13.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.169 -12.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.502 -13.419   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.836 -12.649   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.170 -13.419   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.503 -12.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.837 -13.419   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.171 -12.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.504 -13.419   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.838 -12.649   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.172 -13.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.579 -12.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.609 -13.937   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.839 -15.271   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.333 -14.951   0.000  0.00  0.00           O+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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

Download
3D PDB for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)
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SMILES for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)
COC(=O)CCCC#CCCCCCCCCCCCCCC1=CC=CO1
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INCHI for NP0283969 (methyl 19-(furan-2-yl)nonadec-5-ynoate)
InChI=1S/C24H38O3/c1-26-24(25)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-20-18-22-27-23/h18,20,22H,2-10,12,14-17,19,21H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H38O3
Average Mass374.5650 Da
Monoisotopic Mass374.28210 Da
IUPAC Namemethyl 19-(furan-2-yl)nonadec-5-ynoate
Traditional Namemethyl 19-(furan-2-yl)nonadec-5-ynoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCCC#CCCCCCCCCCCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C24H38O3/c1-26-24(25)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-20-18-22-27-23/h18,20,22H,2-10,12,14-17,19,21H2,1H3
InChI KeyAQNHEYASQIWORC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polyalthia evectaLOTUS Database
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid methyl esters  
Alternative Parents
Substituents
  • Fatty acid methyl ester
    • 

  • Heteroaromatic compound
    • 

  • Methyl ester
    • 

  • Furan
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.8ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity112.26 m³·mol⁻¹ChemAxon
Polarizability48.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9741748  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11566977  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]