NP-MRD: Showing NP-Card for siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein) (NP0249989)

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Record Information

Version

2.0

Created at

2022-09-07 12:42:26 UTC

Updated at

2022-09-07 12:42:26 UTC

NP-MRD ID

NP0249989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein)

Description

Siphonaxanthin dodecenoate 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. siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein) is found in Euglena viridis and Eutreptiella gymnastica. Based on a literature review very few articles have been published on Siphonaxanthin dodecenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214422D          

 57 58  0  0  1  0            999 V2000
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341    9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.1486    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9731    7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5858    7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7517   -4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1391   -4.2504    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 20 22  2  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
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 48 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

133134  0  0  0  0  0  0  0  0999 V2000
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   -7.6366   -0.0380   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5028   -3.4255   -2.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
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 57133  1  0
M  END


  Mrv1652309072214422D          

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  6  7  1  0  0  0  0
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 48 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249989

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1

> <INCHI_KEY>
UERRVASYDCUNEJ-SLVWFMFBSA-N

> <FORMULA>
C52H76O5

> <MOLECULAR_WEIGHT>
781.175

> <EXACT_MASS>
780.569275547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
98.72063895857248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3-oxobutyl (2E)-dodec-2-enoate

> <JCHEM_LOGP>
12.33801253466667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21727233987641

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.86777063828692

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9330971392188404

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
252.69540000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3-oxobutyl (2E)-dodec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.675  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      32.008  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.343   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.677   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.010   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.344  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.678   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.344  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.010  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.677  14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.343  13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.677  16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.010  16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      40.010  18.480   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      41.344  16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.344  14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.883  14.576   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.160  13.324   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      33.342  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      36.009  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.009  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.343  -9.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.677  -8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.343 -10.780   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.009 -11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      36.009 -13.090   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      34.676 -10.780   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.137  -9.186   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.860  -7.934   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                                                       
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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   35   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   16   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   48   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

View in JSmol

Synonyms

Value	Source
Siphonaxanthin dodecenoic acid	Generator

Chemical Formula

C₅₂H₇₆O₅

Average Mass

781.1750 Da

Monoisotopic Mass

780.56928 Da

IUPAC Name

(2E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3-oxobutyl (2E)-dodec-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C=C\C(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)C(=O)CC1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1

InChI Key

UERRVASYDCUNEJ-SLVWFMFBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Euglena viridis	LOTUS Database	35616633
Eutreptiella gymnastica	LOTUS Database	35616633

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
Fatty alcohol ester
Fatty acid ester
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070159 )

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	12.34	ChemAxon
pKa (Strongest Acidic)	15.87	ChemAxon
pKa (Strongest Basic)	-0.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	252.7 m³·mol⁻¹	ChemAxon
Polarizability	98.72 Å³	ChemAxon
Number of Rings	2	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

17220941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061273

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein) (NP0249989)

MOL for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

3D MOL for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

3D SDF for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

3D-SDF for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

PDB for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

3D PDB for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

SMILES for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

INCHI for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

Structure for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))

3D Structure for NP0249989 (siphonaxanthin ester/ siphonaxanthin dodecenoate/ (siphonein))