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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:07 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002741

Secondary Accession Numbers

HMDB02741

Metabolite Identification

Common Name

Fucoxanthin

Description

Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219352D          

 48 50  0  0  0  0            999 V2000
   18.3735  -10.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3109  -12.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922  -18.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505  -17.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3735   -9.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857  -17.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482  -16.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357  -18.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087  -16.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337  -16.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5965  -11.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3109   -9.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5965   -9.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6110  -10.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5984  -12.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1233  -13.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2484  -10.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0734  -10.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
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  5 30  2  0  0  0  0
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  7 19  1  0  0  0  0
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  9 21  1  0  0  0  0
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 31 32  1  0  0  0  0
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 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 44 45  2  0  0  0  0
 46 48  2  0  0  0  0
 47 48  2  0  0  0  0
M  END

HMDB0002741
     RDKit          3D
Fucoxanthin
106108  0  0  0  0  0  0  0  0999 V2000
  -11.2737   -3.4879   -4.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4020   -2.8515   -3.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2734   -3.3134   -3.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1765    0.6967   -2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48106  1  0
M  END


  Mrv0541 02231219352D          

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  1 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0002741

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+

> <INCHI_KEY>
SJWWTRQNNRNTPU-BWRPRJLXSA-N

> <FORMULA>
C42H58O6

> <MOLECULAR_WEIGHT>
658.9063

> <EXACT_MASS>
658.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
78.28700382506283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
6.827701596666665

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.128038099548267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.033714319556875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
96.35999999999999

> <JCHEM_REFRACTIVITY>
202.75919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002741
     RDKit          3D
Fucoxanthin
106108  0  0  0  0  0  0  0  0999 V2000
  -11.2737   -3.4879   -4.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4020   -2.8515   -3.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2734   -3.3134   -3.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8501   -1.7147   -3.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1476   -0.9780   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8742   -1.1610   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0304   -0.5665    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -1.4329    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9807   -0.5709    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6905    0.7721   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2554    1.5289    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6756    2.3027    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3189    2.6462    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0551    3.8732    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    1.9122    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    2.1407    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    1.4007    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.6733    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.7967    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.8593    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    1.0482    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.2235    2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    0.3638    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -0.3396    2.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.4326    3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -0.1128    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -0.7676    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.5075    1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -1.2067    2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -2.1556    3.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -1.0437    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186   -1.7344    2.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830   -0.1593    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -0.9410   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578   -1.9228   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.1295   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085   -1.9415   -2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7468    0.2775   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    0.6967   -2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    2.0725   -2.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2179   -0.0957   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -0.6863   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1994    0.3870    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6703   -1.8873    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7622    1.3830   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9518    2.3733   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6477    2.2088   -1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8332    0.3966   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0618   -2.9601   -5.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3374   -3.4190   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392   -4.5373   -4.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1769   -1.5525   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6944   -1.3686    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0148   -0.8106    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843    2.5387    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486    3.8384   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172    4.7098    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5855    1.0100    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    2.9882    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.5623    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    2.5263   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    3.6665    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    3.2486    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.0477    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    1.8066    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.5466    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.1821    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.3235    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -1.8451    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -1.0982    4.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.6280    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -1.4915    3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.2102    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692   -2.7197    3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808   -1.6522    4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -2.8913    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544    0.4077    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    0.5532    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248   -1.3722   -3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242   -2.5371   -3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   -2.7299   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2977    1.0109   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    0.3027   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297    0.5809   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6451    2.5752   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783   -0.9001   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0949    0.6176   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    0.4804    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8239    1.3774    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516    0.0129    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467   -1.7979    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5685   -1.9659   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645   -2.8176    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8435    3.0405   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9076    1.8371   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9202    3.0565   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8145    1.6822   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8701    0.3564   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6514    0.7775   -3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
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 22 23  1  0
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 31 33  1  0
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 34 35  1  0
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 36 34  1  0
 42 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
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  6 54  1  0
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 48106  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.297 -20.259   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.447 -23.132   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.345 -34.572   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.681 -33.032   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      34.297 -17.591   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.427 -32.262   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.117 -30.928   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.347 -35.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.243 -30.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.783 -30.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.113 -22.362   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.447 -17.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.113 -18.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.607 -18.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.657 -28.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.277 -25.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.977 -25.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.597 -22.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.347 -32.262   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.347 -33.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.013 -31.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.447 -21.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.447 -18.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.679 -33.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.757 -20.259   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.013 -34.572   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.679 -32.262   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.987 -21.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.987 -18.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.067 -18.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.657 -30.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.427 -29.595   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.047 -26.927   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.207 -24.260   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.827 -21.592   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.967 -29.595   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.287 -21.592   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.587 -26.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.667 -24.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.277 -28.261   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.977 -22.926   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.737 -28.261   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.517 -22.926   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.357 -25.593   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.897 -25.593   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.597 -20.259   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.677 -20.259   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.137 -20.259   0.000  0.00  0.00           C+0
CONECT    1   25   30                                                       
CONECT    2   22                                                            
CONECT    3   24                                                            
CONECT    4   19   20                                                       
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   19   31                                                       
CONECT    8   20                                                            
CONECT    9   21                                                            
CONECT   10   21                                                            
CONECT   11   22                                                            
CONECT   12   23                                                            
CONECT   13   23                                                            
CONECT   14   30                                                            
CONECT   15   32                                                            
CONECT   16   33                                                            
CONECT   17   34                                                            
CONECT   18   35                                                            
CONECT   19    4    7   20   21                                             
CONECT   20    4    8   19   26                                             
CONECT   21    9   10   19   27                                             
CONECT   22    2   11   28   47                                             
CONECT   23   12   13   29   47                                             
CONECT   24    3   26   27                                                  
CONECT   25    1   28   29                                                  
CONECT   26   20   24                                                       
CONECT   27   21   24                                                       
CONECT   28   22   25                                                       
CONECT   29   23   25                                                       
CONECT   30    1    5   14                                                  
CONECT   31    6    7   32                                                  
CONECT   32   15   31   36                                                  
CONECT   33   16   38   40                                                  
CONECT   34   17   39   41                                                  
CONECT   35   18   37   46                                                  
CONECT   36   32   42                                                       
CONECT   37   35   43                                                       
CONECT   38   33   44                                                       
CONECT   39   34   45                                                       
CONECT   40   33   42                                                       
CONECT   41   34   43                                                       
CONECT   42   36   40                                                       
CONECT   43   37   41                                                       
CONECT   44   38   45                                                       
CONECT   45   39   44                                                       
CONECT   46   35   48                                                       
CONECT   47   22   23   48                                                  
CONECT   48   46   47                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

COMPND    HMDB0002741
HETATM    1  C1  UNL     1     -11.274  -3.488  -4.758  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.402  -2.851  -3.732  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.273  -3.313  -3.399  1.00  0.00           O  
HETATM    4  O2  UNL     1     -10.850  -1.715  -3.126  1.00  0.00           O  
HETATM    5  C3  UNL     1     -10.148  -0.978  -2.128  1.00  0.00           C  
HETATM    6  C4  UNL     1     -10.874  -1.161  -0.836  1.00  0.00           C  
HETATM    7  C5  UNL     1     -10.030  -0.566   0.311  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.881  -1.433   0.657  1.00  0.00           C  
HETATM    9  C7  UNL     1     -10.981  -0.571   1.511  1.00  0.00           C  
HETATM   10  C8  UNL     1      -9.690   0.772  -0.143  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.255   1.529   0.825  1.00  0.00           C  
HETATM   12  C10 UNL     1      -8.676   2.303   1.728  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.319   2.646   1.379  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.055   3.873   0.577  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.322   1.912   1.767  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.919   2.141   1.480  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.911   1.401   1.898  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.524   1.673   1.563  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.089   2.797   0.726  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.593   0.859   2.065  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.184   1.048   1.767  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.702   0.223   2.324  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.129   0.364   2.044  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.102  -0.340   2.523  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.829  -1.433   3.485  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.465  -0.113   2.019  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.522  -0.768   2.461  1.00  0.00           C  
HETATM   28  C26 UNL     1       6.868  -0.508   1.913  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.869  -1.207   2.445  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.551  -2.156   3.523  1.00  0.00           C  
HETATM   31  C29 UNL     1       9.193  -1.044   1.913  1.00  0.00           C  
HETATM   32  O3  UNL     1      10.119  -1.734   2.482  1.00  0.00           O  
HETATM   33  C30 UNL     1       9.583  -0.159   0.767  1.00  0.00           C  
HETATM   34  C31 UNL     1      10.377  -0.941  -0.270  1.00  0.00           C  
HETATM   35  O4  UNL     1       9.558  -1.923  -0.683  1.00  0.00           O  
HETATM   36  C32 UNL     1       9.845  -1.130  -1.677  1.00  0.00           C  
HETATM   37  C33 UNL     1      10.509  -1.942  -2.758  1.00  0.00           C  
HETATM   38  C34 UNL     1       9.747   0.277  -2.097  1.00  0.00           C  
HETATM   39  C35 UNL     1      11.177   0.697  -2.420  1.00  0.00           C  
HETATM   40  O5  UNL     1      11.256   2.073  -2.182  1.00  0.00           O  
HETATM   41  C36 UNL     1      12.218  -0.096  -1.710  1.00  0.00           C  
HETATM   42  C37 UNL     1      11.780  -0.686  -0.381  1.00  0.00           C  
HETATM   43  C38 UNL     1      12.199   0.387   0.644  1.00  0.00           C  
HETATM   44  C39 UNL     1      12.670  -1.887   0.015  1.00  0.00           C  
HETATM   45  C40 UNL     1      -9.762   1.383  -1.438  1.00  0.00           C  
HETATM   46  C41 UNL     1     -10.952   2.373  -1.533  1.00  0.00           C  
HETATM   47  O6  UNL     1      -8.648   2.209  -1.727  1.00  0.00           O  
HETATM   48  C42 UNL     1      -9.833   0.397  -2.549  1.00  0.00           C  
HETATM   49  H1  UNL     1     -11.062  -2.960  -5.724  1.00  0.00           H  
HETATM   50  H2  UNL     1     -12.337  -3.419  -4.510  1.00  0.00           H  
HETATM   51  H3  UNL     1     -10.939  -4.537  -4.873  1.00  0.00           H  
HETATM   52  H4  UNL     1      -9.177  -1.553  -2.016  1.00  0.00           H  
HETATM   53  H5  UNL     1     -11.905  -0.793  -0.820  1.00  0.00           H  
HETATM   54  H6  UNL     1     -10.893  -2.247  -0.617  1.00  0.00           H  
HETATM   55  H7  UNL     1      -8.318  -1.747  -0.217  1.00  0.00           H  
HETATM   56  H8  UNL     1      -9.278  -2.345   1.187  1.00  0.00           H  
HETATM   57  H9  UNL     1      -8.271  -0.917   1.433  1.00  0.00           H  
HETATM   58  H10 UNL     1     -10.973   0.378   2.047  1.00  0.00           H  
HETATM   59  H11 UNL     1     -10.694  -1.369   2.244  1.00  0.00           H  
HETATM   60  H12 UNL     1     -12.015  -0.811   1.220  1.00  0.00           H  
HETATM   61  H13 UNL     1      -9.284   2.539   2.526  1.00  0.00           H  
HETATM   62  H14 UNL     1      -6.149   3.838  -0.040  1.00  0.00           H  
HETATM   63  H15 UNL     1      -6.917   4.710   1.314  1.00  0.00           H  
HETATM   64  H16 UNL     1      -7.960   4.179   0.005  1.00  0.00           H  
HETATM   65  H17 UNL     1      -6.585   1.010   2.384  1.00  0.00           H  
HETATM   66  H18 UNL     1      -4.653   2.988   0.874  1.00  0.00           H  
HETATM   67  H19 UNL     1      -4.180   0.562   2.523  1.00  0.00           H  
HETATM   68  H20 UNL     1      -1.954   2.526  -0.344  1.00  0.00           H  
HETATM   69  H21 UNL     1      -2.792   3.666   0.711  1.00  0.00           H  
HETATM   70  H22 UNL     1      -1.147   3.249   1.155  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.887   0.048   2.706  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.176   1.807   1.120  1.00  0.00           H  
HETATM   73  H25 UNL     1       0.358  -0.547   2.975  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.392   1.182   1.329  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.491  -2.323   3.314  1.00  0.00           H  
HETATM   76  H28 UNL     1       1.804  -1.845   3.412  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.110  -1.098   4.515  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.645   0.628   1.236  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.335  -1.492   3.240  1.00  0.00           H  
HETATM   80  H32 UNL     1       6.962   0.210   1.134  1.00  0.00           H  
HETATM   81  H33 UNL     1       8.469  -2.720   3.837  1.00  0.00           H  
HETATM   82  H34 UNL     1       7.181  -1.652   4.449  1.00  0.00           H  
HETATM   83  H35 UNL     1       6.785  -2.891   3.200  1.00  0.00           H  
HETATM   84  H36 UNL     1       8.754   0.408   0.370  1.00  0.00           H  
HETATM   85  H37 UNL     1      10.280   0.553   1.235  1.00  0.00           H  
HETATM   86  H38 UNL     1      10.825  -1.372  -3.648  1.00  0.00           H  
HETATM   87  H39 UNL     1       9.624  -2.537  -3.187  1.00  0.00           H  
HETATM   88  H40 UNL     1      11.181  -2.730  -2.432  1.00  0.00           H  
HETATM   89  H41 UNL     1       9.298   1.011  -1.439  1.00  0.00           H  
HETATM   90  H42 UNL     1       9.160   0.303  -3.043  1.00  0.00           H  
HETATM   91  H43 UNL     1      11.330   0.581  -3.509  1.00  0.00           H  
HETATM   92  H44 UNL     1      11.645   2.575  -2.940  1.00  0.00           H  
HETATM   93  H45 UNL     1      12.678  -0.900  -2.293  1.00  0.00           H  
HETATM   94  H46 UNL     1      13.095   0.618  -1.574  1.00  0.00           H  
HETATM   95  H47 UNL     1      13.323   0.480   0.440  1.00  0.00           H  
HETATM   96  H48 UNL     1      11.824   1.377   0.421  1.00  0.00           H  
HETATM   97  H49 UNL     1      12.152   0.013   1.658  1.00  0.00           H  
HETATM   98  H50 UNL     1      13.047  -1.798   1.054  1.00  0.00           H  
HETATM   99  H51 UNL     1      13.568  -1.966  -0.620  1.00  0.00           H  
HETATM  100  H52 UNL     1      12.065  -2.818   0.011  1.00  0.00           H  
HETATM  101  H53 UNL     1     -10.843   3.040  -2.410  1.00  0.00           H  
HETATM  102  H54 UNL     1     -11.908   1.837  -1.640  1.00  0.00           H  
HETATM  103  H55 UNL     1     -10.920   3.056  -0.638  1.00  0.00           H  
HETATM  104  H56 UNL     1      -7.815   1.682  -1.622  1.00  0.00           H  
HETATM  105  H57 UNL     1      -8.870   0.356  -3.139  1.00  0.00           H  
HETATM  106  H58 UNL     1     -10.651   0.778  -3.253  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   48   52
CONECT    6    7   53   54
CONECT    7    8    9   10
CONECT    8   55   56   57
CONECT    9   58   59   60
CONECT   10   11   11   45
CONECT   11   12   12
CONECT   12   13   61
CONECT   13   14   15   15
CONECT   14   62   63   64
CONECT   15   16   65
CONECT   16   17   17   66
CONECT   17   18   67
CONECT   18   19   20   20
CONECT   19   68   69   70
CONECT   20   21   71
CONECT   21   22   22   72
CONECT   22   23   73
CONECT   23   24   24   74
CONECT   24   25   26
CONECT   25   75   76   77
CONECT   26   27   27   78
CONECT   27   28   79
CONECT   28   29   29   80
CONECT   29   30   31
CONECT   30   81   82   83
CONECT   31   32   32   33
CONECT   33   34   84   85
CONECT   34   35   36   42
CONECT   35   36
CONECT   36   37   38
CONECT   37   86   87   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93   94
CONECT   42   43   44
CONECT   43   95   96   97
CONECT   44   98   99  100
CONECT   45   46   47   48
CONECT   46  101  102  103
CONECT   47  104
CONECT   48  105  106
END

HMDB0002741
     RDKit          3D
Fucoxanthin
106108  0  0  0  0  0  0  0  0999 V2000
  -11.2737   -3.4879   -4.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4020   -2.8515   -3.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2734   -3.3134   -3.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8501   -1.7147   -3.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1476   -0.9780   -2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8742   -1.1610   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0304   -0.5665    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -1.4329    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9807   -0.5709    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6905    0.7721   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2554    1.5289    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6756    2.3027    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3189    2.6462    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0551    3.8732    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    1.9122    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    2.1407    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    1.4007    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.6733    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.7967    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.8593    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    1.0482    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.2235    2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    0.3638    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -0.3396    2.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.4326    3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -0.1128    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -0.7676    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.5075    1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -1.2067    2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -2.1556    3.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -1.0437    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186   -1.7344    2.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830   -0.1593    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -0.9410   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578   -1.9228   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.1295   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085   -1.9415   -2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7468    0.2775   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    0.6967   -2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    2.0725   -2.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2179   -0.0957   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -0.6863   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1994    0.3870    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6703   -1.8873    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7622    1.3830   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9518    2.3733   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6477    2.2088   -1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8332    0.3966   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0618   -2.9601   -5.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3374   -3.4190   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392   -4.5373   -4.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1769   -1.5525   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9055   -0.7928   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8928   -2.2466   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -1.7473   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2784   -2.3449    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2711   -0.9170    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9730    0.3777    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6944   -1.3686    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0148   -0.8106    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843    2.5387    2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486    3.8384   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172    4.7098    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9597    4.1793    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855    1.0100    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    2.9882    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.5623    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    2.5263   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    3.6665    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    3.2486    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.0477    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    1.8066    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.5466    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.1821    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.3235    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -1.8451    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -1.0982    4.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.6280    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -1.4915    3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.2102    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692   -2.7197    3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808   -1.6522    4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -2.8913    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544    0.4077    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    0.5532    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248   -1.3722   -3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242   -2.5371   -3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   -2.7299   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2977    1.0109   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    0.3027   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297    0.5809   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6451    2.5752   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783   -0.9001   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0949    0.6176   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    0.4804    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8239    1.3774    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516    0.0129    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467   -1.7979    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5685   -1.9659   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645   -2.8176    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8435    3.0405   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9076    1.8371   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9202    3.0565   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8145    1.6822   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8701    0.3564   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6514    0.7775   -3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 10 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48  5  1  0
 36 34  1  0
 42 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 33 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 48105  1  0
 48106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Acetate-(7ci)-6',7'-didehydro-5,6-epoxy-4',5,5',6,7,8-hexahydro-3,3',5'-trihydroxy-8-oxo-a-carotene	HMDB
3'-Acetate-(7ci)-6',7'-didehydro-5,6-epoxy-4',5,5',6,7,8-hexahydro-3,3',5'-trihydroxy-8-oxo-alpha-carotene	HMDB
all-trans-Fucoxanthin	HMDB
3-Hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetic acid	Generator, HMDB

Chemical Formula

C₄₂H₅₈O₆

Average Molecular Weight

658.9063

Monoisotopic Molecular Weight

658.423339588

IUPAC Name

3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

Traditional Name

CAS Registry Number

3351-86-8

SMILES

CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1

InChI Identifier

InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+

InChI Key

SJWWTRQNNRNTPU-BWRPRJLXSA-N

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
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0002741)
Cell membrane (HMDB: HMDB0002741)

Organ

Intestine (HMDB: HMDB0002741)

Cellular substructure

Membrane (HMDB: HMDB0002741)
Extracellular (HMDB: HMDB0002741)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002741)

Source

Endogenous

Endogenous (HMDB: HMDB0002741)

Animal

Animal (HMDB: HMDB0002741)

Exogenous

Food

Food (HMDB: HMDB0002741)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002741)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002741)

Cellular process

Cell signaling (HMDB: HMDB0002741)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002741)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002741)

Nutrient

Nutrient (HMDB: HMDB0002741)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002741)

Emulsifier (HMDB: HMDB0002741)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 °C	Not Available
Boiling Point	764.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.2e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.830 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00058 g/L	ALOGPS
logP	7.54	ALOGPS
logP	6.83	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	202.76 m³·mol⁻¹	ChemAxon
Polarizability	78.29 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	295.295	30932474
DeepCCS	[M+Na]+	269.484	30932474
AllCCS	[M+H]+	276.8	32859911
AllCCS	[M+H-H2O]+	275.5	32859911
AllCCS	[M+NH4]+	278.0	32859911
AllCCS	[M+Na]+	278.4	32859911
AllCCS	[M-H]-	251.6	32859911
AllCCS	[M+Na-2H]-	257.0	32859911
AllCCS	[M+HCOO]-	263.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fucoxanthin	CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1	6425.4	Standard polar	33892256
Fucoxanthin	CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1	4798.6	Standard non polar	33892256
Fucoxanthin	CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1	4872.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fucoxanthin,1TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O[Si](C)(C)C)CC3(C)C)C(C)(O)C1	4823.9	Semi standard non polar	33892256
Fucoxanthin,1TMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O[Si](C)(C)C)C1	4855.6	Semi standard non polar	33892256
Fucoxanthin,1TMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O)CC3(C)C)O[Si](C)(C)C)C(C)(O)C1	4770.5	Semi standard non polar	33892256
Fucoxanthin,2TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O[Si](C)(C)C)CC3(C)C)C(C)(O[Si](C)(C)C)C1	4756.0	Semi standard non polar	33892256
Fucoxanthin,2TMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O[Si](C)(C)C)CC3(C)C)O[Si](C)(C)C)C(C)(O)C1	4672.1	Semi standard non polar	33892256
Fucoxanthin,2TMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O)CC3(C)C)O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1	4703.2	Semi standard non polar	33892256
Fucoxanthin,3TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O[Si](C)(C)C)CC3(C)C)O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1	4614.8	Semi standard non polar	33892256
Fucoxanthin,3TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O[Si](C)(C)C)CC3(C)C)O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1	4624.6	Standard non polar	33892256
Fucoxanthin,3TMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O[Si](C)(C)C)CC3(C)C)O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1	4766.0	Standard polar	33892256
Fucoxanthin,1TBDMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)C)C(C)(O)C1	5057.8	Semi standard non polar	33892256
Fucoxanthin,1TBDMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1	5064.9	Semi standard non polar	33892256
Fucoxanthin,1TBDMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O)CC3(C)C)O[Si](C)(C)C(C)(C)C)C(C)(O)C1	4990.5	Semi standard non polar	33892256
Fucoxanthin,2TBDMS,isomer #1	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC23OC2(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1	5204.7	Semi standard non polar	33892256
Fucoxanthin,2TBDMS,isomer #2	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)C)O[Si](C)(C)C(C)(C)C)C(C)(O)C1	5137.9	Semi standard non polar	33892256
Fucoxanthin,2TBDMS,isomer #3	CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=CC23OC2(C)CC(O)CC3(C)C)O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C1	5138.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6100569000-dc17b7cf6b9e6d787d62	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fucoxanthin GC-MS ("Fucoxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 10V, Positive-QTOF	splash10-0077-0400729000-f2de10007b4a1af17be9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 20V, Positive-QTOF	splash10-004j-0230911000-4cfe3cce1a708eb557d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 40V, Positive-QTOF	splash10-0fi1-1576900000-18a3b752aa3cd01f622e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 10V, Negative-QTOF	splash10-0a4s-1400129000-6d000a9b56e4e4493571	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 20V, Negative-QTOF	splash10-0a4j-4500549000-be7eb19143d533d9bf8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 40V, Negative-QTOF	splash10-0aou-9800583000-69a5aa368c41cf1af3a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 10V, Negative-QTOF	splash10-014j-0100059000-684d49231a5fa79e7604	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 20V, Negative-QTOF	splash10-0a4i-9200132000-a85467109d0a3354f0d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 40V, Negative-QTOF	splash10-0a4l-9211301000-56fc91d6b78ccbe67689	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 10V, Positive-QTOF	splash10-0006-0002159000-92a27db38a66d48237f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 20V, Positive-QTOF	splash10-003u-0114895000-30b23f7cacc3883252cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fucoxanthin 40V, Positive-QTOF	splash10-002s-0528900000-081c56f6cc1ee22150c5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Intestine

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fucoxanthin

METLIN ID

3685

PubChem Compound

5364094

PDB ID

Not Available

ChEBI ID

5186

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1682661

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Asai A, Sugawara T, Ono H, Nagao A: Biotransformation of fucoxanthinol into amarouciaxanthin A in mice and HepG2 cells: formation and cytotoxicity of fucoxanthin metabolites. Drug Metab Dispos. 2004 Feb;32(2):205-11. [PubMed:14744942 ]

Showing metabocard for Fucoxanthin (HMDB0002741)

MOL for HMDB0002741 (Fucoxanthin)

3D MOL for HMDB0002741 (Fucoxanthin)

3D SDF for HMDB0002741 (Fucoxanthin)

3D-SDF for HMDB0002741 (Fucoxanthin)

PDB for HMDB0002741 (Fucoxanthin)

3D PDB for HMDB0002741 (Fucoxanthin)

SMILES for HMDB0002741 (Fucoxanthin)

INCHI for HMDB0002741 (Fucoxanthin)

Structure for HMDB0002741 (Fucoxanthin)

3D Structure for HMDB0002741 (Fucoxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra