NP-MRD: Showing NP-Card for Elasnin C3 (NP0332821)

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Record Information

Version

2.0

Created at

2024-04-22 17:48:55 UTC

Updated at

2024-09-03 04:20:23 UTC

NP-MRD ID

NP0332821

Natural Product DOI

https://doi.org/10.57994/2095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elasnin C3

Description

Elasnin C3 belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on Elasnin C3.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042320252D          

 30 30  0  0  0  0            999 V2000
   -4.3994   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -7.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -8.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -9.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -9.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -6.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -4.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -1.6954    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 10 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 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
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END


  Mrv2104 01042320252D          

 30 30  0  0  0  0            999 V2000
   -4.3994   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -7.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -8.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -9.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -9.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -6.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -6.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -4.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -1.6954    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 10 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 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
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=C(O)C(CCCC)=C(OC1=O)C(CCCC)C(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C26H44O4/c1-5-9-13-15-18-22-24(28)21(17-12-8-4)25(30-26(22)29)20(16-11-7-3)23(27)19-14-10-6-2/h20,28H,5-19H2,1-4H3

> <INCHI_KEY>
LCAMXLHQFHADOD-UHFFFAOYNA-N

> <FORMULA>
C26H44O4

> <MOLECULAR_WEIGHT>
420.634

> <EXACT_MASS>
420.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.810712711240065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-butyl-3-hexyl-4-hydroxy-6-(6-oxoundecan-5-yl)-2H-pyran-2-one

> <JCHEM_LOGP>
8.343290458666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.81878122570697

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.727617310964953

> <JCHEM_PKA_STRONGEST_BASIC>
-5.979740183567264

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
125.64789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-butyl-3-hexyl-4-hydroxy-6-(6-oxoundecan-5-yl)pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  C   UNK     0      -8.212  -8.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.700  -8.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.692  -9.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.180  -8.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.171 -10.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.659  -9.859   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.651 -11.023   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.155 -12.478   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.147 -13.642   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667 -12.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.171 -14.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.684 -14.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.188 -15.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.700 -16.261   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.204 -17.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.716 -18.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.676 -11.605   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.188 -11.896   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.155  -8.403   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.163  -7.239   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.659  -5.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.163  -3.165   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.357  -8.112   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.365  -9.277   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.861  -6.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.373  -6.366   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.878  -4.911   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.390  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.894  -3.165   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   17                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   10    5   18                                                  
CONECT   18   17                                                            
CONECT   19    6   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₄

Average Mass

420.6340 Da

Monoisotopic Mass

420.32396 Da

IUPAC Name

5-butyl-3-hexyl-4-hydroxy-6-(6-oxoundecan-5-yl)-2H-pyran-2-one

Traditional Name

5-butyl-3-hexyl-4-hydroxy-6-(6-oxoundecan-5-yl)pyran-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCC1=C(O)C(CCCC)=C(OC1=O)C(CCCC)C(=O)CCCCC

InChI Identifier

InChI=1/C26H44O4/c1-5-9-13-15-18-22-24(28)21(17-12-8-4)25(30-26(22)29)20(16-11-7-3)23(27)19-14-10-6-2/h20,28H,5-19H2,1-4H3

InChI Key

LCAMXLHQFHADOD-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
RK18-A0406		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enol ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	8.34	ChemAxon
pKa (Strongest Acidic)	7.73	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	125.65 m³·mol⁻¹	ChemAxon
Polarizability	51.81 Å³	ChemAxon
Number of Rings	1	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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Elasnin C3 (NP0332821)

MOL for NP0332821 (Elasnin C3)

3D MOL for NP0332821 (Elasnin C3)

3D SDF for NP0332821 (Elasnin C3)

3D-SDF for NP0332821 (Elasnin C3)

PDB for NP0332821 (Elasnin C3)

3D PDB for NP0332821 (Elasnin C3)

SMILES for NP0332821 (Elasnin C3)

INCHI for NP0332821 (Elasnin C3)

Structure for NP0332821 (Elasnin C3)

3D Structure for NP0332821 (Elasnin C3)