NP-MRD: Showing NP-Card for 19'-hexanoyloxyfucoxanthin (NP0297109)

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Record Information

Version

2.0

Created at

2022-09-10 07:08:48 UTC

Updated at

2022-09-10 07:08:48 UTC

NP-MRD ID

NP0297109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19'-hexanoyloxyfucoxanthin

Description

19'-Hexanoyloxyfucoxanthin 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, 19'-hexanoyloxyfucoxanthin is considered to be an isoprenoid. 19'-hexanoyloxyfucoxanthin is found in Emiliania huxleyi and Mytilus edulis. 19'-hexanoyloxyfucoxanthin was first documented in 2018 (PMID: 29469573). Based on a literature review a small amount of articles have been published on 19'-hexanoyloxyfucoxanthin (PMID: 35821440) (PMID: 35550295) (PMID: 34910557) (PMID: 31012452).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209082D          

 56 58  0  0  1  0            999 V2000
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  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
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 10 27  2  0  0  0  0
 27 28  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102209082D          

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M  END
> <DATABASE_ID>
NP0297109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/m0/s1

> <INCHI_KEY>
AJKIHQWOELANGE-QICHPRPMSA-N

> <FORMULA>
C48H68O8

> <MOLECULAR_WEIGHT>
773.064

> <EXACT_MASS>
772.49141915

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.56767873146842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <JCHEM_LOGP>
8.022297692333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.127797470420582

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.030958148011454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
122.66000000000001

> <JCHEM_REFRACTIVITY>
232.11530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
19'-hexanoyloxyfucoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.470 -26.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.136 -26.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.803 -26.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.469 -26.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.135 -26.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.802 -26.110   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.802 -24.570   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.468 -26.880   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.866 -26.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.199 -26.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.199 -28.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.866 -29.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.468 -29.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.468 -31.500   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.049 -31.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.059 -32.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.802 -32.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.135 -31.500   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.469 -32.270   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.803 -31.500   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.136 -32.270   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.803 -29.960   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.135 -29.960   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.802 -29.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.525 -27.830   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.079 -27.830   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.533 -26.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.533 -24.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.867 -23.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.867 -22.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.533 -21.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.200 -21.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.200 -19.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.534 -19.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.534 -17.640   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.868 -16.870   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.202 -17.640   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.868 -15.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.202 -14.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.202 -13.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.535 -12.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.869 -13.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.535 -10.710   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.202  -9.940   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.869  -9.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.869  -8.400   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.329  -8.400   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.099  -7.066   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.765  -6.296   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.869  -5.733   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.409  -5.733   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.179  -4.399   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.179  -7.066   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.409  -8.400   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.715  -9.216   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.463  -9.939   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   13   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48   54                                             
CONECT   47   46   48                                                       
CONECT   48   47   46   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   46   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Value	Source
19'-Hexanoylfucoxanthin	MeSH

Chemical Formula

C₄₈H₆₈O₈

Average Mass

773.0640 Da

Monoisotopic Mass

772.49142 Da

IUPAC Name

(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

Traditional Name

19'-hexanoyloxyfucoxanthin

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O

InChI Identifier

InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/m0/s1

InChI Key

AJKIHQWOELANGE-QICHPRPMSA-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
Emiliania huxleyi	LOTUS Database	35616633
Mytilus edulis	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
Oxepane
Dicarboxylic acid or derivatives
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Organoheterocyclic compound
Ether
Oxirane
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070056 )

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	8.02	ChemAxon
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.66 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	232.12 m³·mol⁻¹	ChemAxon
Polarizability	91.57 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

Not Available

Chemspider ID

4947086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443044

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sharma D, Biswas H, Silori S, Bandyopadhyay D, Shaik AUR: Phytoplankton growth and community shift over a short-term high-CO(2) simulation experiment from the southwestern shelf of India, Eastern Arabian Sea (summer monsoon). Environ Monit Assess. 2022 Jul 12;194(8):581. doi: 10.1007/s10661-022-10214-5. [PubMed:35821440 ]
Zhang QC, Liu C, Wang JX, Kong FZ, Niu Z, Xiang L, Yu RC: Intense blooms of Phaeocystis globosa in the South China Sea are caused by a unique "giant-colony" ecotype. Harmful Algae. 2022 May;114:102227. doi: 10.1016/j.hal.2022.102227. Epub 2022 Mar 23. [PubMed:35550295 ]
Wang JX, Kong FZ, Geng HX, Zhao Y, Guan WB, He C, Kang ZJ, Guo W, Zhou ZX, Zhang QC, Yu RC: Pigment Characterization of the Giant-Colony-Forming Haptophyte Phaeocystis globosa in the Beibu Gulf Reveals Blooms of Different Origins. Appl Environ Microbiol. 2022 Feb 22;88(4):e0165421. doi: 10.1128/AEM.01654-21. Epub 2021 Dec 15. [PubMed:34910557 ]
Staleva-Musto H, West R, Trathnigg M, Bina D, Litvin R, Polivka T: Carotenoid-chlorophyll energy transfer in the fucoxanthin-chlorophyll complex binding a fucoxanthin acyloxy derivative. Faraday Discuss. 2019 Jul 11;216(0):460-475. doi: 10.1039/c8fd00193f. [PubMed:31012452 ]
Staleva-Musto H, Kuznetsova V, West RG, Kesan G, Minofar B, Fuciman M, Bina D, Litvin R, Polivka T: Nonconjugated Acyloxy Group Deactivates the Intramolecular Charge-Transfer State in the Carotenoid Fucoxanthin. J Phys Chem B. 2018 Mar 22;122(11):2922-2930. doi: 10.1021/acs.jpcb.8b00743. Epub 2018 Mar 13. [PubMed:29469573 ]
LOTUS database [Link]

Showing NP-Card for 19'-hexanoyloxyfucoxanthin (NP0297109)

MOL for NP0297109 (19'-hexanoyloxyfucoxanthin)

3D MOL for NP0297109 (19'-hexanoyloxyfucoxanthin)

3D SDF for NP0297109 (19'-hexanoyloxyfucoxanthin)

3D-SDF for NP0297109 (19'-hexanoyloxyfucoxanthin)

PDB for NP0297109 (19'-hexanoyloxyfucoxanthin)

3D PDB for NP0297109 (19'-hexanoyloxyfucoxanthin)

SMILES for NP0297109 (19'-hexanoyloxyfucoxanthin)

INCHI for NP0297109 (19'-hexanoyloxyfucoxanthin)

Structure for NP0297109 (19'-hexanoyloxyfucoxanthin)

3D Structure for NP0297109 (19'-hexanoyloxyfucoxanthin)