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Showing NP-Card for n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid (NP0242068)

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Record Information
Version2.0
Created at2022-09-07 02:17:15 UTC
Updated at2022-09-07 02:17:16 UTC
NP-MRD IDNP0242068
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid
DescriptionN-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)


  Mrv1652309072204172D          

 29 29  0  0  0  0            999 V2000
   -0.3534   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -8.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -8.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -9.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -8.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202   -8.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -7.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202   -6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -5.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -5.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346   -6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739   -7.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -8.1047    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  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
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
Download

3D MOL for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)

Download
3D SDF for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)

  Mrv1652309072204172D          

 29 29  0  0  0  0            999 V2000
   -0.3534   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -8.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -8.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -9.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -9.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -9.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -8.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -8.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202   -8.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -7.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202   -6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -5.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -5.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346   -6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739   -7.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -8.1047    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  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
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0242068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC=CCC=CC=CC(O)CC(O)=NC1CC(C)(CC)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(26)18-22(27)25-21-19-24(3,5-2)29-23(21)28/h11-12,14-17,20-21,26H,4-10,13,18-19H2,1-3H3,(H,25,27)

> <INCHI_KEY>
GFAHMHBIJAMPAY-UHFFFAOYSA-N

> <FORMULA>
C24H39NO4

> <MOLECULAR_WEIGHT>
405.579

> <EXACT_MASS>
405.28790874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.299422461560354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid

> <JCHEM_LOGP>
5.720762980333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.911321314646663

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.416308060633266

> <JCHEM_PKA_STRONGEST_BASIC>
1.4150133127761901

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
120.71289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)
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PDB for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.660 -17.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.660 -16.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.674 -15.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.674 -13.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.008 -12.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.341 -13.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.341 -15.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.675 -16.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.675 -17.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.009 -18.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.342 -17.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.676 -18.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.010 -17.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.343 -18.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.677 -17.616   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.011 -18.386   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.677 -16.076   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.011 -15.306   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.344 -16.076   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      14.011 -13.766   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      15.344 -12.996   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.505 -11.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.012 -11.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.536  -9.680   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.419 -10.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.665 -11.423   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.782 -12.478   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.751 -13.622   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.072 -15.129   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    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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

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3D PDB for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)
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SMILES for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)
CCCCCCCC=CCC=CC=CC(O)CC(O)=NC1CC(C)(CC)OC1=O
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INCHI for NP0242068 (n-(5-ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidic acid)
InChI=1S/C24H39NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(26)18-22(27)25-21-19-24(3,5-2)29-23(21)28/h11-12,14-17,20-21,26H,4-10,13,18-19H2,1-3H3,(H,25,27)
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View in JSmol
Synonyms
ValueSource
N-(5-Ethyl-5-methyl-2-oxooxolan-3-yl)-3-hydroxyheptadeca-4,6,9-trienimidateGenerator
Chemical FormulaC24H39NO4
Average Mass405.5790 Da
Monoisotopic Mass405.28791 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCCCCCC=CCC=CC=CC(O)CC(O)=NC1CC(C)(CC)OC1=O
InChI Identifier
InChI=1S/C24H39NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(26)18-22(27)25-21-19-24(3,5-2)29-23(21)28/h11-12,14-17,20-21,26H,4-10,13,18-19H2,1-3H3,(H,25,27)
InChI KeyGFAHMHBIJAMPAY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids and derivatives  
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid ester
    • 

  • Acyl-homoserine lactone
    • 

  • Fatty acyl
    • 

  • N-acyl-amine
    • 

  • Gamma butyrolactone
    • 

  • Fatty amide
    • 

  • Tetrahydrofuran
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163053366  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]