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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:10 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0002789

Secondary Accession Numbers

HMDB02789

Metabolite Identification

Common Name

Zeaxanthin

Description

Zeaxanthin is a carotenoid xanthophyll and is one of the most common carotenoid found in nature. It is the pigment that gives corn, saffron, and many other plants their characteristic color. Zeaxanthin breaks down to form picrocrocin and safranal, which are responsible for the taste and aroma of saffron Carotenoids are among the most common pigments in nature and are natural lipid soluble antioxidants. Zeaxanthin is one of the two carotenoids (the other is lutein) that accumulate in the eye lens and macular region of the retina with concentrations in the macula greater than those found in plasma and other tissues. Lutein and zeaxanthin have identical chemical formulas and are isomers, but they are not stereoisomers. The main difference between them is in the location of a double bond in one of the end rings. This difference gives lutein three chiral centers whereas zeaxanthin has two. A relationship between macular pigment optical density, a marker of lutein and zeaxanthin concentration in the macula, and lens optical density, an antecedent of cataractous changes, has been suggested. The xanthophylls may act to protect the eye from ultraviolet phototoxicity via quenching reactive oxygen species and/or other mechanisms. Some observational studies have shown that generous intakes of lutein and zeaxanthin, particularly from certain xanthophyll-rich foods like spinach, broccoli and eggs, are associated with a significant reduction in the risk for cataract (up to 20%) and for age-related macular degeneration (up to 40%). While the pathophysiology of cataract and age-related macular degeneration is complex and contains both environmental and genetic components, research studies suggest dietary factors including antioxidant vitamins and xanthophylls may contribute to a reduction in the risk of these degenerative eye diseases. Further research is necessary to confirm these observations. (PMID: 11023002 ). Zeaxanthin has been found to be a microbial metabolite, it can be produced by Algibacter, Aquibacter, Escherichia, Flavobacterium, Formosa, Gramella, Hyunsoonleella, Kordia, Mesoflavibacter, Muricauda, Nubsella, Paracoccus, Siansivirga, Sphingomonas, Zeaxanthinibacter and yeast (https://reader.elsevier.com/reader/sd/pii/S0924224417302571?token=DE6BC6CC7DCDEA6150497AA3E375097A00F8E0C12AE03A8E420D85D1AC8855E62103143B5AE0B57E9C5828671F226801). It is a marker for the activity of Bacillus subtilis and/or Pseudomonas aeruginosa in the intestine. Higher levels are associated with higher levels of Bacillus or Pseudomonas. (PMID: 17555270 ; PMID: 12147474 )

Structure

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

  Mrv1652309042000272D          

 42 43  0  0  0  0            999 V2000
 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6221 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0524 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4807 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9091 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623310000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3372 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051010000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1944 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.908210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.335710000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.0010 9999.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.051510001.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10004.6219 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.338210001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.009510000.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9079 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0512 9998.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.479610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9999.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9998.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.4796 9998.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9999.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.480510001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.4805 9999.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010001.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 31 32  1  0  0  0  0
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 40 19  1  0  0  0  0
 40 20  1  0  0  0  0
 42 22  1  1  0  0  0
 38 21  1  0  0  0  0
M  END

HMDB0002789
     RDKit          3D
Zeaxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.9427    3.0941   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3491    1.7369   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4014    0.8648   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0116    1.2893   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9773    0.5059    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1548    2.1973   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2038    0.2890    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -0.6229    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.3434    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0794   -2.5021    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9968   -0.5377    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1734    0.2096   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3703   -0.4225   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3526   -1.8336    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6597    0.2312   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971    1.1138   -1.5608 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1810    0.4982   -2.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2268    1.5427   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887    1.5685   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0895    2.3151   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9386    2.4813    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7186   -0.4770    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1472   -0.6771    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2078   -1.5529   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2278   -0.6936    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0020    0.0072   -0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.4836   -0.3380   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7980    1.4975   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7993    3.6994   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3342    2.9170   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.8025   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   -1.6066    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -2.5103   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4093   -2.1105    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3640   -0.6292   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1739    2.5717   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4961    2.8049   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650    3.2161   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1095    1.7164    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  6
 41 96  1  0
 42 97  1  0
 42 98  1  0
M  END

  Mrv1652309042000272D          

 42 43  0  0  0  0            999 V2000
 9993.907910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6221 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0524 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.766510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4807 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9091 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623310000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3372 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051010000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1944 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.908210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.335710000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.0010 9999.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9510 9999.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.051510001.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.908710001.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.959710000.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.009510000.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9079 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0512 9998.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.479610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9999.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7651 9998.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.4796 9998.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1941 9999.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.480510001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.4805 9999.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195010001.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 36  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 33 30  1  1  0  0  0
 35 29  1  0  0  0  0
 18 39  1  0  0  0  0
 40 19  1  0  0  0  0
 40 20  1  0  0  0  0
 42 22  1  1  0  0  0
 38 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002789

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

> <INCHI_KEY>
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46744361216797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.350644046

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7887548611967236

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.9508

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zeaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002789
     RDKit          3D
Zeaxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.9427    3.0941   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3491    1.7369   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4014    0.8648   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0116    1.2893   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9773    0.5059    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797    0.8709   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548    2.1973   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -0.0126    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.2890    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -0.6229    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.3434    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.9541   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.2882    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -1.2023    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -1.8337    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.2445    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.8679    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -3.2707    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -1.1662    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857   -1.7113    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -0.8223    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -1.1550    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -2.5021    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490   -0.1680    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9968   -0.5377    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1734    0.2096   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3703   -0.4225   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1810    0.4982   -2.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2268    1.5427   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887    1.5685   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0895    2.3151   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1472   -0.6771    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2078   -1.5529   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4836   -0.3380   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7980    1.4975   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3342    2.9170   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7971    2.8440    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    2.7289   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4267   -2.7031    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    0.2148   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026   -2.4351    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.8025   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   -1.6066    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -2.5103   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4093   -2.1105    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8244   -1.8598    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   -0.6292   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0982    0.7264    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2231    2.0347   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2644   -0.4601   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739    2.5717   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7000    0.8623   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    2.8049   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650    3.2161   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750    1.7814   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2454    3.2904    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835    1.9017    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5053    0.2027    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9822   -0.6842    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
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  6  8  2  0
  8  9  1  0
  9 10  2  0
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  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  1
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  6
 41 96  1  0
 42 97  1  0
 42 98  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8655.2958667.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8656.6288666.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8657.9658667.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.2988666.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.6318667.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8661.9648666.253   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.2978667.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.6308666.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9638667.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.2968666.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.6298667.024   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.9618666.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8671.2978667.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.6308666.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8673.9628667.024   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8675.2948666.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8676.6278667.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8677.9638666.253   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8681.6028665.058   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8679.6428665.077   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8677.9638669.331   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8683.2968669.331   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8675.2948664.714   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.9618664.714   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8663.2978668.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8657.9658668.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8651.6588668.222   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8653.6188668.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8655.2958663.946   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8649.9628663.946   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8652.6298667.024   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8651.2958666.254   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8651.2958664.714   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8652.6298663.944   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8653.9628664.714   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8653.9628666.254   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8680.6308669.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8679.2978668.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8679.2978667.024   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8680.6308666.254   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8681.9648667.024   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8681.9648668.564   0.000  0.00  0.00           C+0
CONECT    1    2   36                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   39                                                       
CONECT   19   40                                                            
CONECT   20   40                                                            
CONECT   21   38                                                            
CONECT   22   42                                                            
CONECT   23   16                                                            
CONECT   24   12                                                            
CONECT   25    7                                                            
CONECT   26    3                                                            
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   35                                                            
CONECT   30   33                                                            
CONECT   31   32   36   27   28                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   30                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   29                                                  
CONECT   36   31   35    1                                                  
CONECT   37   38   42                                                       
CONECT   38   37   39   21                                                  
CONECT   39   38   40   18                                                  
CONECT   40   39   41   19   20                                             
CONECT   41   40   42                                                       
CONECT   42   37   41   22                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0002789
HETATM    1  C1  UNL     1     -11.943   3.094  -0.898  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.349   1.737  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.401   0.865  -0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.012   1.289  -0.245  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.977   0.506   0.030  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.580   0.871  -0.114  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.155   2.197  -0.626  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.657  -0.013   0.201  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.204   0.289   0.089  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.344  -0.623   0.398  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.895  -0.343   0.300  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.330   0.954  -0.117  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.056  -1.288   0.595  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.632  -1.202   0.565  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.392  -1.834   0.744  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.715  -1.245   0.565  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.840  -1.868   0.752  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.845  -3.271   1.184  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.091  -1.166   0.501  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.286  -1.711   0.649  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.435  -0.822   0.339  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.697  -1.155   0.413  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.079  -2.502   0.841  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.749  -0.168   0.024  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.997  -0.538   0.087  1.00  0.00           C  
HETATM   26  C26 UNL     1      11.173   0.210  -0.231  1.00  0.00           C  
HETATM   27  C27 UNL     1      12.370  -0.423  -0.061  1.00  0.00           C  
HETATM   28  C28 UNL     1      12.353  -1.834   0.452  1.00  0.00           C  
HETATM   29  C29 UNL     1      13.660   0.231  -0.372  1.00  0.00           C  
HETATM   30  C30 UNL     1      13.597   1.114  -1.561  1.00  0.00           C  
HETATM   31  O1  UNL     1      14.181   0.498  -2.686  1.00  0.00           O  
HETATM   32  C31 UNL     1      12.227   1.543  -1.931  1.00  0.00           C  
HETATM   33  C32 UNL     1      11.289   1.568  -0.702  1.00  0.00           C  
HETATM   34  C33 UNL     1      10.090   2.315  -1.187  1.00  0.00           C  
HETATM   35  C34 UNL     1      11.939   2.481   0.357  1.00  0.00           C  
HETATM   36  C35 UNL     1     -11.719  -0.477   0.451  1.00  0.00           C  
HETATM   37  C36 UNL     1     -11.147  -0.677   1.835  1.00  0.00           C  
HETATM   38  C37 UNL     1     -11.208  -1.553  -0.460  1.00  0.00           C  
HETATM   39  C38 UNL     1     -13.228  -0.694   0.578  1.00  0.00           C  
HETATM   40  C39 UNL     1     -14.002   0.007  -0.506  1.00  0.00           C  
HETATM   41  O2  UNL     1     -13.484  -0.338  -1.728  1.00  0.00           O  
HETATM   42  C40 UNL     1     -13.798   1.497  -0.273  1.00  0.00           C  
HETATM   43  H1  UNL     1     -12.799   3.699  -1.233  1.00  0.00           H  
HETATM   44  H2  UNL     1     -11.326   3.600  -0.148  1.00  0.00           H  
HETATM   45  H3  UNL     1     -11.334   2.917  -1.819  1.00  0.00           H  
HETATM   46  H4  UNL     1      -9.800   2.274  -0.601  1.00  0.00           H  
HETATM   47  H5  UNL     1      -9.207  -0.500   0.379  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.797   2.844   0.176  1.00  0.00           H  
HETATM   49  H7  UNL     1      -7.977   2.729  -1.142  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.382   2.064  -1.438  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.980  -1.000   0.562  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.958   1.273  -0.248  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.702  -1.580   0.727  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.121   1.657  -0.396  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.752   1.457   0.704  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.696   0.839  -1.027  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.466  -2.282   0.902  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.376  -0.071   0.246  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.240  -2.896   1.049  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.795  -0.178   0.249  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.772  -3.513   1.803  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.010  -3.332   1.959  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.656  -4.011   0.403  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.065  -0.116   0.165  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.427  -2.703   0.957  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.265   0.215  -0.000  1.00  0.00           H  
HETATM   67  H25 UNL     1       8.903  -2.435   1.631  1.00  0.00           H  
HETATM   68  H26 UNL     1       7.278  -3.046   1.393  1.00  0.00           H  
HETATM   69  H27 UNL     1       8.567  -3.113   0.046  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.487   0.802  -0.271  1.00  0.00           H  
HETATM   71  H29 UNL     1      10.159  -1.607   0.423  1.00  0.00           H  
HETATM   72  H30 UNL     1      11.870  -2.510  -0.231  1.00  0.00           H  
HETATM   73  H31 UNL     1      13.409  -2.111   0.748  1.00  0.00           H  
HETATM   74  H32 UNL     1      11.824  -1.860   1.439  1.00  0.00           H  
HETATM   75  H33 UNL     1      14.364  -0.629  -0.623  1.00  0.00           H  
HETATM   76  H34 UNL     1      14.098   0.726   0.523  1.00  0.00           H  
HETATM   77  H35 UNL     1      14.223   2.035  -1.363  1.00  0.00           H  
HETATM   78  H36 UNL     1      14.264  -0.460  -2.589  1.00  0.00           H  
HETATM   79  H37 UNL     1      12.174   2.572  -2.347  1.00  0.00           H  
HETATM   80  H38 UNL     1      11.700   0.862  -2.636  1.00  0.00           H  
HETATM   81  H39 UNL     1       9.496   2.805  -0.416  1.00  0.00           H  
HETATM   82  H40 UNL     1      10.465   3.216  -1.824  1.00  0.00           H  
HETATM   83  H41 UNL     1       9.475   1.781  -1.933  1.00  0.00           H  
HETATM   84  H42 UNL     1      11.245   3.290   0.676  1.00  0.00           H  
HETATM   85  H43 UNL     1      12.183   1.902   1.260  1.00  0.00           H  
HETATM   86  H44 UNL     1      12.808   2.965  -0.123  1.00  0.00           H  
HETATM   87  H45 UNL     1     -10.505   0.203   2.138  1.00  0.00           H  
HETATM   88  H46 UNL     1     -11.982  -0.684   2.600  1.00  0.00           H  
HETATM   89  H47 UNL     1     -10.616  -1.630   1.972  1.00  0.00           H  
HETATM   90  H48 UNL     1     -10.592  -2.330   0.084  1.00  0.00           H  
HETATM   91  H49 UNL     1     -12.059  -2.167  -0.861  1.00  0.00           H  
HETATM   92  H50 UNL     1     -10.640  -1.220  -1.326  1.00  0.00           H  
HETATM   93  H51 UNL     1     -13.388  -1.794   0.458  1.00  0.00           H  
HETATM   94  H52 UNL     1     -13.598  -0.342   1.553  1.00  0.00           H  
HETATM   95  H53 UNL     1     -15.062  -0.228  -0.362  1.00  0.00           H  
HETATM   96  H54 UNL     1     -13.474   0.341  -2.418  1.00  0.00           H  
HETATM   97  H55 UNL     1     -14.410   2.040  -0.980  1.00  0.00           H  
HETATM   98  H56 UNL     1     -14.110   1.716   0.789  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   36
CONECT    4    5    5   46
CONECT    5    6   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   70
CONECT   25   26   71
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   72   73   74
CONECT   29   30   75   76
CONECT   30   31   32   77
CONECT   31   78
CONECT   32   33   79   80
CONECT   33   34   35
CONECT   34   81   82   83
CONECT   35   84   85   86
CONECT   36   37   38   39
CONECT   37   87   88   89
CONECT   38   90   91   92
CONECT   39   40   93   94
CONECT   40   41   42   95
CONECT   41   96
CONECT   42   97   98
END

HMDB0002789
     RDKit          3D
Zeaxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
  -11.9427    3.0941   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3491    1.7369   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4014    0.8648   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0116    1.2893   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9773    0.5059    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797    0.8709   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548    2.1973   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -0.0126    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.2890    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -0.6229    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.3434    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.9541   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.2882    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -1.2023    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -1.8337    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.2445    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.8679    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -3.2707    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -1.1662    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857   -1.7113    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -0.8223    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2268    1.5427   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887    1.5685   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2649    0.2148   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026   -2.4351    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778   -3.0463    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.1127    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8025   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   -1.6066    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -2.5103   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4093   -2.1105    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8244   -1.8598    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   -0.6292   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0982    0.7264    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2231    2.0347   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2644   -0.4601   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739    2.5717   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7000    0.8623   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    2.8049   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650    3.2161   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750    1.7814   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2454    3.2904    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835    1.9017    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080    2.9653   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5053    0.2027    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9822   -0.6842    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R,3'r)-Dihydroxy-beta,beta-carotene	ChEBI
all-trans-beta-Carotene-3,3'-diol	ChEBI
all-trans-Zeaxanthin	ChEBI
Anchovyxanthin	ChEBI
beta,beta-Carotene-3,3'-diol	ChEBI
(3R,3'r)-beta,beta-Carotene-3,3'-diol	Kegg
(3R,3'r)-Dihydroxy-b,b-carotene	Generator
(3R,3'r)-Dihydroxy-β,β-carotene	Generator
all-trans-b-Carotene-3,3'-diol	Generator
all-trans-Β-carotene-3,3'-diol	Generator
b,b-Carotene-3,3'-diol	Generator
Β,β-carotene-3,3'-diol	Generator
(3R,3'r)-b,b-Carotene-3,3'-diol	Generator
(3R,3'r)-Β,β-carotene-3,3'-diol	Generator
3R,3'r Zeaxanthin	MeSH
3R,3'r-Zeaxanthin	MeSH
Beta Carotene 3,3' diol	MeSH
Zeaxanthins	MeSH
beta-Carotene-3,3'-diol	MeSH
(3R,3'r)-Zeaxanthin	HMDB
all-trans-Anchovyxanthin	HMDB
Xanthophyll 3	HMDB
Zeaxanthol	HMDB
(3R,3'R)-Dihydroxy-beta-carotene	HMDB
(3R,3'R)-Dihydroxy-β-carotene	HMDB
(3R,3'R)-Zeaxanthin	HMDB
(3R,3’R)-Dihydroxy-β-carotene	HMDB
(3R,3’R)-Zeaxanthin	HMDB
(3R,3’R)-β,β-Carotene-3,3’-diol	HMDB
all-E-Zeaxanthin	HMDB
all-trans-3R,3'R-Zeaxanthin	HMDB
all-trans-3R,3’R-Zeaxanthin	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.886

Monoisotopic Molecular Weight

568.428031043

IUPAC Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

zeaxanthin

CAS Registry Number

144-68-3

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

InChI Key

JKQXZKUSFCKOGQ-QAYBQHTQSA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carotenol (CHEBI:27547 )
C40 isoprenoids (tetraterpenes) (C06098 )
Carotenoids (C06098 )
C40 isoprenoids (tetraterpenes) (LMPR01070261 )

Ontology

Not Available

Adipose tissue (HMDB: HMDB0002789)

Eye Lens (HMDB: HMDB0002789)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 17306793)

Cellular substructure

Organ substructure

Retina (HMDB: HMDB0002789)

Organ

Spleen (HMDB: HMDB0002789)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002789)

Source

Exogenous

Exogenous (HMDB: HMDB0002789)

Food

Food (HMDB: HMDB0002789)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Egg

Eggs (FooDB: FOOD00619)
Egg yolk (FooDB: FOOD00919)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0002789)

Animal

Animal (HMDB: HMDB0002789)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002789)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002789)
Zeaxanthin Biosynthesis (PathBank: SMP0012034)
Xanthophyll Cycle (PathBank: SMP0012035)
11-cis-3-Hydroxyretinal Biosynthesis (PathBank: SMP0121067)

Lipid metabolism pathway (HMDB: HMDB0002789)

Cellular process

Cell signaling (HMDB: HMDB0002789)

Biochemical process

Lipid transport (HMDB: HMDB0002789)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.4e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	14.950 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	8.3	ALOGPS
logP	8.35	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.95 m³·mol⁻¹	ChemAxon
Polarizability	73.47 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	264.334	30932474
DeepCCS	[M-H]-	262.439	30932474
DeepCCS	[M-2H]-	296.082	30932474
DeepCCS	[M+Na]+	270.016	30932474
AllCCS	[M+H]+	259.3	32859911
AllCCS	[M+H-H2O]+	257.7	32859911
AllCCS	[M+NH4]+	260.9	32859911
AllCCS	[M+Na]+	261.3	32859911
AllCCS	[M-H]-	231.2	32859911
AllCCS	[M+Na-2H]-	234.9	32859911
AllCCS	[M+HCOO]-	239.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zeaxanthin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	6200.6	Standard polar	33892256
Zeaxanthin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	4801.7	Standard non polar	33892256
Zeaxanthin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	4417.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zeaxanthin,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1	4759.2	Semi standard non polar	33892256
Zeaxanthin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[Si](C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C)C1	4696.7	Semi standard non polar	33892256
Zeaxanthin,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O)C1	4957.1	Semi standard non polar	33892256
Zeaxanthin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1	5117.6	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 - Zeaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2000190000-2cc8481518a353268253	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeaxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-004i-3000049000-45b1b78e4b208f89e457	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeaxanthin GC-MS ("Zeaxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeaxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeaxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeaxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin QIT 20V, positive-QTOF	splash10-0xsi-0000490000-61514ff28dff7d7222e1	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin QIT 1V, positive-QTOF	splash10-0udi-0000290000-09f7ca5714961ff8f77e	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin NA , positive-QTOF	splash10-00or-0930100000-c29159f503dad4260c04	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin LC-ESI-QTOF 20V, positive-QTOF	splash10-00or-0960430000-8996d3474c2f84178dd0	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin LC-ESI-QTOF 30V, positive-QTOF	splash10-0aba-0930000000-8b9aa98251b44f2236fa	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin LC-ESI-QTOF 40V, positive-QTOF	splash10-014i-0930030000-987a65a5fdcee3816338	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 30V, Positive-QTOF	splash10-0aba-0930000000-b50e7afd480c60427730	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 20V, Positive-QTOF	splash10-00or-0950320000-82e2fd12101c0f8a5aa3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 20V, Positive-QTOF	splash10-00or-0950420000-376dfbe507c212fad75c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 40V, Positive-QTOF	splash10-014i-0930030000-7a03386b81c0af2daaae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 30V, Positive-QTOF	splash10-0aba-0930000000-63535133943f458f5619	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 40V, Positive-QTOF	splash10-014i-0930030000-18da3552a389eec49470	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 20V, Positive-QTOF	splash10-00or-0950420000-97b603fc0db5c5d1268c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 30V, Positive-QTOF	splash10-0aba-0930000000-a5be07cc9aa560c7ad05	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 30V, Positive-QTOF	splash10-0aba-0930000000-247f26afe81a420dd329	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Zeaxanthin 20V, Positive-QTOF	splash10-00or-0950320000-a6da820e1ac88487b354	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 10V, Positive-QTOF	splash10-0gb9-0111190000-a3e4a4d0d67ea298da49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 20V, Positive-QTOF	splash10-0frt-0649330000-191e0ac14dcad154b4b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 40V, Positive-QTOF	splash10-000b-0449130000-5644e7cc2bbfa6ef09f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 10V, Negative-QTOF	splash10-014i-0000090000-8f8c6909e2b7e1022ce9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 20V, Negative-QTOF	splash10-014i-0000090000-421f46802deab60d756d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 40V, Negative-QTOF	splash10-0uxr-0553390000-883720ed84543eb475e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 10V, Negative-QTOF	splash10-014i-0001090000-762864ffd0f72009c688	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 20V, Negative-QTOF	splash10-014i-0104290000-79f130816293d1629a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeaxanthin 40V, Negative-QTOF	splash10-003b-0229210000-8aa487c6a883739666a2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Adipose Tissue
Eye Lens
Retina
Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.22 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.25 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.114 uM	Adult (>18 years old)	Both	Normal	19248870	details
Blood	Detected and Quantified	0.382 +/- 0.00600 uM	Adult (>18 years old)	Female	Normal	18300693	details
Blood	Detected and Quantified	0.310 +/- 0.110 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.320 +/- 0.100 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.390 +/- 0.180 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.400 +/- 0.180 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.153 +/- 0.160 uM	Adult (>18 years old)	Female	Normal	17408529	details
Blood	Detected and Quantified	0.360 +/- 0.160 uM	Adult (>18 years old)	Female	Normal	15051849	details
Blood	Detected and Quantified	0.560 +/- 0.270 uM	Adult (>18 years old)	Female	Normal	10024624	details
Blood	Detected and Quantified	0.139 +/- 0.130 uM	Adult (>18 years old)	Male	Normal	17408529	details
Blood	Detected and Quantified	0.350 +/- 0.130 uM	Adult (>18 years old)	Male	Normal	15051849	details
Blood	Detected and Quantified	0.350 +/- 0.140 uM	Adult (>18 years old)	Male	Normal	15051849	details
Blood	Detected and Quantified	0.520 +/- 0.230 uM	Adult (>18 years old)	Male	Normal	10024624	details
Blood	Detected and Quantified	0.163 +/- 0.190 uM	Adult (>18 years old)	Not Specified	Normal	17408529	details
Blood	Detected and Quantified	0.438 +/- 0.161 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.374 +/- 0.150 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.493 +/- 0.181 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.399 +/- 0.121 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.290 +/- 0.120 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.390 +/- 0.140 uM	Adult (>18 years old)	Female	Normal	15105183	details
Blood	Detected and Quantified	0.480 +/- 0.180 uM	Adult (>18 years old)	Female	Normal	15105183	details
Blood	Detected and Quantified	0.26 uM	Adult (>18 years old)	Female	Normal	17116719	details
Blood	Detected and Quantified	0.26 uM	Adult (>18 years old)	Male	Normal	17116719	details
Blood	Detected and Quantified	460 +/- 150 uM	Adult (>18 years old)	Female	Normal	8030600	details
Blood	Detected and Quantified	0.329 +/- 0.139 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.341 +/- 0.168 uM	Adult (>18 years old)	Both	Normal	16755268	details
Blood	Detected and Quantified	0.24 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.032 +/- 0.023 uM	Adult (>18 years old)	Both	Normal	17306793	details
Blood	Detected and Quantified	0.27 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.128 uM	Adult (>18 years old)	Both	Normal	19248870	details
Blood	Detected and Quantified	0.305 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.445 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.47 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.36 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.384 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.436 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.0344 uM	Adult (>18 years old)	Both	Normal	19022967	details
Blood	Detected and Quantified	0.039 uM	Adult (>18 years old)	Both	Normal	21272408	details
Blood	Detected and Quantified	0.0530 +/- 0.0200 uM	Adult (>18 years old)	Both	Normal	16465196	details
Blood	Detected and Quantified	0.0680 +/- 0.0400 uM	Adult (>18 years old)	Both	Normal	16465196	details
Blood	Detected and Quantified	0.299 +/- 0.123 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.316 +/- 0.109 uM	Adult (>18 years old)	Both	Normal	8000300	details
Blood	Detected and Quantified	0.360 +/- 0.450 uM	Adult (>18 years old)	Both	Normal	15483635	details
Blood	Detected and Quantified	0.394 +/- 0.179 uM	Adult (>18 years old)	Both	Normal	11117617	details
Blood	Detected and Quantified	0.09 uM	Adult (>18 years old)	Female	Normal	16160701	details
Blood	Detected and Quantified	0.32 uM	Adult (>18 years old)	Female	Normal	18053294	details
Blood	Detected and Quantified	0.33 uM	Adult (>18 years old)	Female	Normal	19371448	details
Blood	Detected and Quantified	0.395 uM	Adolescent (13-18 years old)	Female	Normal	19602831	details
Blood	Detected and Quantified	0.401 uM	Adult (>18 years old)	Female	Normal	20332276	details
Blood	Detected and Quantified	0.492 uM	Children (1-13 years old)	Female	Normal	19602831	details
Blood	Detected and Quantified	0.0600 +/- 0.0300 uM	Adult (>18 years old)	Female	Normal	1512628	details
Blood	Detected and Quantified	0.0850 +/- 0.0340 uM	Adult (>18 years old)	Female	Normal	15054421	details
Blood	Detected and Quantified	0.113 +/- 0.0492 uM	Adult (>18 years old)	Female	Normal	18813024	details
Blood	Detected and Quantified	0.128 +/- 0.0529 uM	Adult (>18 years old)	Female	Normal	10427874	details
Blood	Detected and Quantified	0.216 +/- 0.0861 uM	Adult (>18 years old)	Female	Normal	18813024	details
Blood	Detected and Quantified	0.260 +/- 0.0800 uM	Adolescent (13-18 years old)	Female	Normal	12368412	details
Blood	Detected and Quantified	0.315 +/- 0.128 uM	Adult (>18 years old)	Female	Normal	9126539	details
Blood	Detected and Quantified	0.328 +/- 0.165 uM	Adult (>18 years old)	Female	Normal	11522560	details
Blood	Detected and Quantified	0.330 +/- 0.0900 uM	Adult (>18 years old)	Female	Normal	18165856	details
Blood	Detected and Quantified	0.383 +/- 0.183 uM	Adult (>18 years old)	Female	Normal	20061366	details
Blood	Detected and Quantified	0.411 +/- 0.140 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.432 +/- 0.204 uM	Adult (>18 years old)	Female	Normal	18813024	details
Blood	Detected and Quantified	0.09 uM	Adult (>18 years old)	Male	Normal	16160701	details
Blood	Detected and Quantified	0.3 uM	Adult (>18 years old)	Male	Normal	19371448	details
Blood	Detected and Quantified	0.32 uM	Adult (>18 years old)	Male	Normal	18053294	details
Blood	Detected and Quantified	0.413 uM	Adolescent (13-18 years old)	Male	Normal	19602831	details
Blood	Detected and Quantified	0.498 uM	Children (1-13 years old)	Male	Normal	19602831	details
Blood	Detected and Quantified	0.0390 +/- 0.0150 uM	Adult (>18 years old)	Male	Normal	15946415	details
Blood	Detected and Quantified	0.0660 +/- 0.0280 uM	Adult (>18 years old)	Male	Normal	15054421	details
Blood	Detected and Quantified	0.0700 +/- 0.0300 uM	Adult (>18 years old)	Male	Normal	1512628	details
Blood	Detected and Quantified	0.240 +/- 0.0700 uM	Adolescent (13-18 years old)	Male	Normal	12368412	details
Blood	Detected and Quantified	0.251 +/- 0.111 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.269 +/- 0.123 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.278 +/- 0.118 uM	Adult (>18 years old)	Male	Normal	9126539	details
Blood	Detected and Quantified	0.316 +/- 0.143 uM	Adult (>18 years old)	Male	Normal	11522560	details
Blood	Detected and Quantified	0.367 +/- 0.176 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	420 +/- 140 uM	Adult (>18 years old)	Male	Normal	8379507	details
Blood	Detected and Quantified	490 +/- 190 uM	Adult (>18 years old)	Male	Normal	8379507	details
Blood	Detected and Quantified	0.04 +/- 0.04 uM	Adult (>18 years old)	Both	Normal	15705230	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.126 +/- 0.110 uM	Adult (>18 years old)	Not Specified	Obese	17408529	details
Blood	Detected and Quantified	0.157 +/- 0.160 uM	Adult (>18 years old)	Not Specified	Overweight	17408529	details
Blood	Detected and Quantified	0.0700 +/- 0.0300 uM	Adult (>18 years old)	Both	Type I diabetes	16452910	details

Associated Disorders and Diseases

Disease References

Obesity
Vioque J, Weinbrenner T, Asensio L, Castello A, Young IS, Fletcher A: Plasma concentrations of carotenoids and vitamin C are better correlated with dietary intake in normal weight than overweight and obese elderly subjects. Br J Nutr. 2007 May;97(5):977-86. [PubMed:17408529 ]
Diabetes mellitus type 1
Granado-Lorencio F, Olmedilla-Alonso B, Blanco-Navarro I, Botella-Romero F, Simal-Anton A: Assessment of carotenoid status and the relation to glycaemic control in type I diabetics: a follow-up study. Eur J Clin Nutr. 2006 Aug;60(8):1000-8. Epub 2006 Feb 1. [PubMed:16452910 ]

Associated OMIM IDs

601665 (Obesity)
222100 (Diabetes mellitus type 1)

External Links

DrugBank ID

DB11176

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Zeaxanthin

METLIN ID

Not Available

PubChem Compound

5280899

PDB ID

Not Available

ChEBI ID

27547

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000401

Good Scents ID

rw1416271

References

Synthesis Reference

Paus, Joachim; Kriegl, Wolfgang. Process for the preparation of zeaxanthin and its intermediates. Eur. Pat. Appl. (1998), 19 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Wenzel AJ, Gerweck C, Barbato D, Nicolosi RJ, Handelman GJ, Curran-Celentano J: A 12-wk egg intervention increases serum zeaxanthin and macular pigment optical density in women. J Nutr. 2006 Oct;136(10):2568-73. [PubMed:16988128 ]
Rapp LM, Maple SS, Choi JH: Lutein and zeaxanthin concentrations in rod outer segment membranes from perifoveal and peripheral human retina. Invest Ophthalmol Vis Sci. 2000 Apr;41(5):1200-9. [PubMed:10752961 ]
Khachik F, Bernstein PS, Garland DL: Identification of lutein and zeaxanthin oxidation products in human and monkey retinas. Invest Ophthalmol Vis Sci. 1997 Aug;38(9):1802-11. [PubMed:9286269 ]
Handelman GJ, Nightingale ZD, Lichtenstein AH, Schaefer EJ, Blumberg JB: Lutein and zeaxanthin concentrations in plasma after dietary supplementation with egg yolk. Am J Clin Nutr. 1999 Aug;70(2):247-51. [PubMed:10426702 ]
Dasch B, Fuhs A, Schmidt J, Behrens T, Meister A, Wellmann J, Fobker M, Pauleikhoff D, Hense HW: Serum levels of macular carotenoids in relation to age-related maculopathy: the Muenster Aging and Retina Study (MARS). Graefes Arch Clin Exp Ophthalmol. 2005 Oct;243(10):1028-35. Epub 2005 Oct 20. [PubMed:15909159 ]
Bone RA, Landrum JT, Friedes LM, Gomez CM, Kilburn MD, Menendez E, Vidal I, Wang W: Distribution of lutein and zeaxanthin stereoisomers in the human retina. Exp Eye Res. 1997 Feb;64(2):211-8. [PubMed:9176055 ]
Chitchumroonchokchai C, Failla ML: Hydrolysis of zeaxanthin esters by carboxyl ester lipase during digestion facilitates micellarization and uptake of the xanthophyll by Caco-2 human intestinal cells. J Nutr. 2006 Mar;136(3):588-94. [PubMed:16484529 ]
Khachik F: An efficient conversion of (3R,3'R,6'R)-lutein to (3R,3'S,6'R)-lutein (3'-epilutein) and (3R,3'R)-zeaxanthin. J Nat Prod. 2003 Jan;66(1):67-72. [PubMed:12542348 ]
Hammond BR Jr, Wooten BR, Snodderly DM: Density of the human crystalline lens is related to the macular pigment carotenoids, lutein and zeaxanthin. Optom Vis Sci. 1997 Jul;74(7):499-504. [PubMed:9293517 ]
Johnson EJ, Hammond BR, Yeum KJ, Qin J, Wang XD, Castaneda C, Snodderly DM, Russell RM: Relation among serum and tissue concentrations of lutein and zeaxanthin and macular pigment density. Am J Clin Nutr. 2000 Jun;71(6):1555-62. [PubMed:10837298 ]
Mares-Perlman JA, Millen AE, Ficek TL, Hankinson SE: The body of evidence to support a protective role for lutein and zeaxanthin in delaying chronic disease. Overview. J Nutr. 2002 Mar;132(3):518S-524S. [PubMed:11880585 ]
Sies H, Stahl W: Non-nutritive bioactive constituents of plants: lycopene, lutein and zeaxanthin. Int J Vitam Nutr Res. 2003 Mar;73(2):95-100. [PubMed:12747216 ]
Moeller SM, Jacques PF, Blumberg JB: The potential role of dietary xanthophylls in cataract and age-related macular degeneration. J Am Coll Nutr. 2000 Oct;19(5 Suppl):522S-527S. [PubMed:11023002 ]
Idris EE, Iglesias DJ, Talon M, Borriss R: Tryptophan-dependent production of indole-3-acetic acid (IAA) affects level of plant growth promotion by Bacillus amyloliquefaciens FZB42. Mol Plant Microbe Interact. 2007 Jun;20(6):619-26. doi: 10.1094/MPMI-20-6-0619. [PubMed:17555270 ]
Patten CL, Glick BR: Role of Pseudomonas putida indoleacetic acid in development of the host plant root system. Appl Environ Microbiol. 2002 Aug;68(8):3795-801. [PubMed:12147474 ]

Showing metabocard for Zeaxanthin (HMDB0002789)

MOL for HMDB0002789 (Zeaxanthin)

3D MOL for HMDB0002789 (Zeaxanthin)

3D SDF for HMDB0002789 (Zeaxanthin)

3D-SDF for HMDB0002789 (Zeaxanthin)

PDB for HMDB0002789 (Zeaxanthin)

3D PDB for HMDB0002789 (Zeaxanthin)

SMILES for HMDB0002789 (Zeaxanthin)

INCHI for HMDB0002789 (Zeaxanthin)

Structure for HMDB0002789 (Zeaxanthin)

3D Structure for HMDB0002789 (Zeaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra