NP-MRD: Showing NP-Card for Salmoxanthin (NP0080868)

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Record Information

Version

2.0

Created at

2022-04-29 01:51:09 UTC

Updated at

2022-04-29 01:51:09 UTC

NP-MRD ID

NP0080868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salmoxanthin

Description

Salmoxanthin 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, salmoxanthin is considered to be an isoprenoid. Salmoxanthin is found in Onchorynchus keta, Oncorhynchus keta and salmon spp.. Salmoxanthin was first documented in 2001 (PMID: 11325236). Based on a literature review very few articles have been published on Salmoxanthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203512D          

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M  END

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M  END


  Mrv1652304292203512D          

 44 46  0  0  1  0            999 V2000
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   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2507   -7.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2146   -6.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4405   -6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1726   -9.2813    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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
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 30 35  1  1  0  0  0
 28 36  1  1  0  0  0
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 27 37  1  0  0  0  0
 19 38  1  0  0  0  0
 14 39  1  0  0  0  0
 10 40  1  0  0  0  0
  4 41  1  1  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  1 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]1(O)C(C)=C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,38-,39+,40+/m1/s1

> <INCHI_KEY>
SVQBXFMDOMCWNO-ANLGSCMUSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.6871932708163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
7.156133017999999

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.704962411108209

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.424747691689642

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
194.97160000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salmoxanthin/ trollixanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -23.283 -16.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.337 -14.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.031 -14.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.671 -14.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.617 -16.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.923 -17.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.257 -17.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.901 -13.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.361 -13.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.591 -12.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.051 -12.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.281 -10.876   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.741 -10.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.971  -9.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.431  -9.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.661  -8.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.121  -8.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.351  -6.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.811  -6.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.421  -5.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.041  -8.208   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.741  -8.208   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.361 -10.876   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -19.135 -14.769   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -22.801 -12.820   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -21.356 -12.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -24.589 -17.325   0.000  0.00  0.00           O+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   42   43                                             
CONECT    4    3    5    8   41                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32   37                                             
CONECT   28   27   29   36   37                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30                                                            
CONECT   36   28                                                            
CONECT   37   28   27                                                       
CONECT   38   19                                                            
CONECT   39   14                                                            
CONECT   40   10                                                            
CONECT   41    4                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

Traditional Name

salmoxanthin/ trollixanthin

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]1(O)C(C)=C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,38-,39+,40+/m1/s1

InChI Key

SVQBXFMDOMCWNO-ANLGSCMUSA-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
Onchorynchus keta	-	KNApSAcK
Oncorhynchus keta	Animalia	KNApSAcK
salmon spp.	-	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
Oxepane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070193 )

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	7.63	ALOGPS
logP	7.16	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.97 m³·mol⁻¹	ChemAxon
Polarizability	74.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022917

Chemspider ID

8683206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10507805

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuno T, Tsushima M, Maoka T: Salmoxanthin, deepoxysalmoxanthin, and 7,8-didehydrodeepoxysalmoxanthin from the Salmon Oncorhynchus keta. J Nat Prod. 2001 Apr;64(4):507-10. doi: 10.1021/np0004294. [PubMed:11325236 ]

Showing NP-Card for Salmoxanthin (NP0080868)

MOL for NP0080868 (Salmoxanthin)

3D MOL for NP0080868 (Salmoxanthin)

3D SDF for NP0080868 (Salmoxanthin)

3D-SDF for NP0080868 (Salmoxanthin)

PDB for NP0080868 (Salmoxanthin)

3D PDB for NP0080868 (Salmoxanthin)

SMILES for NP0080868 (Salmoxanthin)

INCHI for NP0080868 (Salmoxanthin)

Structure for NP0080868 (Salmoxanthin)

3D Structure for NP0080868 (Salmoxanthin)