NP-MRD: Showing NP-Card for (6'R)-alpha-Echinenone (NP0065943)

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Record Information

Version

2.0

Created at

2022-04-28 10:07:14 UTC

Updated at

2022-04-28 10:07:15 UTC

NP-MRD ID

NP0065943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6'R)-alpha-Echinenone

Description

Alpha-echinenone/ phoenicopterone belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, Alpha-echinenone/ phoenicopterone is considered to be an isoprenoid. (6'R)-alpha-Echinenone is found in Corbicula japonica and Corbicula sandai . Based on a literature review very few articles have been published on Alpha-echinenone/ phoenicopterone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212072D          

 41 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282212072D          

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    7.5320  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719  -13.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2465  -13.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    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  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  0  0  0  0
 12 40  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1

> <INCHI_KEY>
ZRXISZZQHKYPQA-GMKWGACXSA-N

> <FORMULA>
C40H54O

> <MOLECULAR_WEIGHT>
550.871

> <EXACT_MASS>
550.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.99270608523405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
10.500455563333333

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.890319822432105

> <JCHEM_PKA_STRONGEST_BASIC>
-4.751393805702507

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
192.5716000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-echinenone/ phoenicopterone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.337 -27.720   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.614 -21.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.060 -21.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.947 -25.230   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.393 -25.230   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   35   36                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   29                                                            
CONECT   36   29                                                            
CONECT   37   25                                                            
CONECT   38   21                                                            
CONECT   39   16                                                            
CONECT   40   12                                                            
CONECT   41    5                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
a-Echinenone/ phoenicopterone	Generator
Α-echinenone/ phoenicopterone	Generator

Chemical Formula

C₄₀H₅₄O

Average Mass

550.8710 Da

Monoisotopic Mass

550.41747 Da

IUPAC Name

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

Traditional Name

α-echinenone/ phoenicopterone

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

InChI Identifier

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1

InChI Key

ZRXISZZQHKYPQA-GMKWGACXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corbicula japonica	Plant	KNApSAcK
Corbicula sandai	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070081 )

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	9.28	ALOGPS
logP	10.5	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.89	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.57 m³·mol⁻¹	ChemAxon
Polarizability	71.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

17220900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (6'R)-alpha-Echinenone (NP0065943)

MOL for NP0065943 ((6'R)-alpha-Echinenone)

3D MOL for NP0065943 ((6'R)-alpha-Echinenone)

3D SDF for NP0065943 ((6'R)-alpha-Echinenone)

3D-SDF for NP0065943 ((6'R)-alpha-Echinenone)

PDB for NP0065943 ((6'R)-alpha-Echinenone)

3D PDB for NP0065943 ((6'R)-alpha-Echinenone)

SMILES for NP0065943 ((6'R)-alpha-Echinenone)

INCHI for NP0065943 ((6'R)-alpha-Echinenone)

Structure for NP0065943 ((6'R)-alpha-Echinenone)

3D Structure for NP0065943 ((6'R)-alpha-Echinenone)