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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:01:31 UTC

Update Date

2021-09-23 23:01:32 UTC

HMDB ID

HMDB0303064

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteoxanthin

Description

Luteoxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls 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. Luteoxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Luteoxanthin can be found in a number of food items such as yellow bell pepper, pepper (c. annuum), green bell pepper, and apple, which makes luteoxanthin a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241212522D          

 44 47  0  0  0  0            999 V2000
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M  END

HMDB0303064
     RDKit          3D
Luteoxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    1.7899    2.0041   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241212522D          

 44 47  0  0  0  0            999 V2000
   -4.3018    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2731    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4165    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4165    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 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
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 26  1  0  0  0  0
 26 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303064

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

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

> <INCHI_KEY>
YNNRPBRNWWIQPQ-OMSIYMKDSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.7924543308581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
8.21

> <JCHEM_LOGP>
6.986384524

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.43538458296916

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.833258377926263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
192.20180000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luteoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303064
     RDKit          3D
Luteoxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    1.7899    2.0041   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.7026   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.9611   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -0.0065   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    0.3174   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.5196   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.9739   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506   -0.0919   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505   -0.9007    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -0.2340    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    1.0984    0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0777    0.1782    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102    0.0585    2.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5893    0.2589    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2579   -0.7890    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9602   -2.0681    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9468   -0.4966   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -0.5724   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1987    0.4756   -2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1564   -1.9232   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    0.4759   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    0.8653   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    0.4773   -2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    0.9001   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.6992   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.0208   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    0.9881   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063    1.2296   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    1.5428   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    1.7802   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7110    1.7109   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9230    2.1250    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2553    1.4950    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2807    0.3837    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3429   -0.5883    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7923   -1.3730    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6016    0.1649    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0048   -1.5211    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1558   -0.8773    3.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8225   -1.9140    4.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8912   -0.2560    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9043    0.2041    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405   -0.8343    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3252    1.4503    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    2.5100   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.2688    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    2.3205   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.9785   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.0128   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    1.4097   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -2.3301    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -2.2187   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -2.5418   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    0.9810   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0758   -1.9435    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731   -0.8414    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420    0.9632    2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0177    0.1347    3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870    0.1189    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    1.2526    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3721   -0.6474    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0334   -2.1622    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3057    0.5489   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4983   -1.1819   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    0.1406   -2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832    0.6292   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    1.4054   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802   -2.6048   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773   -2.3941   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4528   -1.8023   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.3682   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.5026   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.1536   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.3941   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.9690   -3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -0.1643   -4.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.5914   -4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.0655   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    1.4746   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    1.6093    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7870    2.0745   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7302    0.7072   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302    2.4944   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9407    3.2143    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1108    1.8859   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0652   -2.0598   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2360   -0.6429   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6806   -2.0191    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6983    1.1321    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4606   -0.5422    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5362    0.2770    3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9650   -1.8278    3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5414   -2.4470    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7412   -0.1665    4.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205   -2.7355    4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6522    0.5908    3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0558   -1.0106    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576   -0.7380    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3143   -0.7818   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5322   -1.8654    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 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
 12 10  1  0
 44 32  1  0
 18 10  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.030   0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.364   0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.364  -1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.030  -2.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.696  -1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.696   0.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.363   0.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.029   0.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.695   0.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.362   0.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.028   0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.306   0.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.639   0.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.973   0.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.307   0.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.640   0.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.974   0.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.308   0.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.695   2.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.639   2.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.641   0.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.975   0.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.308  -1.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.309   0.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.643   0.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.976   0.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.643  -1.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.310   0.220   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.976   2.530   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.644   2.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.644   0.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.977   3.300   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.977   0.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.311   0.990   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.311   2.530   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.644   4.070   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.645   3.300   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.207  -1.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.747  -1.114   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.363  -0.660   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.969  -2.678   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.800   2.324   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.260   2.324   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.697  -2.090   0.000  0.00  0.00           O+0
CONECT    1    2    6   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40   41                                             
CONECT    6    1    5    7   40                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   23                                                  
CONECT   19    9                                                            
CONECT   20   13                                                            
CONECT   21   18   22                                                       
CONECT   22   21   24                                                       
CONECT   23   18                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28   29                                                  
CONECT   27   25                                                            
CONECT   28   26   31                                                       
CONECT   29   26   30                                                       
CONECT   30   29   32   31   36                                             
CONECT   31   28   30   33                                                  
CONECT   32   30   35                                                       
CONECT   33   31   34   38   39                                             
CONECT   34   33   35                                                       
CONECT   35   32   34   37                                                  
CONECT   36   30                                                            
CONECT   37   35                                                            
CONECT   38   33                                                            
CONECT   39   33                                                            
CONECT   40    6    5                                                       
CONECT   41    5                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0303064
HETATM    1  C1  UNL     1       1.790   2.004  -0.299  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.343   0.703  -1.535  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.659   0.961  -1.244  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.572  -0.007  -1.044  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.940   0.317  -0.752  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.888  -0.520  -0.460  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.585  -1.974  -0.400  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.251  -0.092  -0.263  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.251  -0.901   0.069  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.608  -0.234   0.214  1.00  0.00           C  
HETATM   11  O1  UNL     1      10.561   1.098   0.545  1.00  0.00           O  
HETATM   12  C11 UNL     1      11.078   0.178   1.438  1.00  0.00           C  
HETATM   13  C12 UNL     1      10.310   0.059   2.722  1.00  0.00           C  
HETATM   14  C13 UNL     1      12.589   0.259   1.642  1.00  0.00           C  
HETATM   15  C14 UNL     1      13.258  -0.789   0.769  1.00  0.00           C  
HETATM   16  O2  UNL     1      12.960  -2.068   1.167  1.00  0.00           O  
HETATM   17  C15 UNL     1      12.947  -0.497  -0.660  1.00  0.00           C  
HETATM   18  C16 UNL     1      11.500  -0.572  -0.933  1.00  0.00           C  
HETATM   19  C17 UNL     1      11.199   0.476  -2.021  1.00  0.00           C  
HETATM   20  C18 UNL     1      11.156  -1.923  -1.561  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.171   0.476  -1.794  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.129   0.865  -1.424  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.215   0.477  -2.085  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.495   0.900  -1.628  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.588   0.699  -2.352  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.315   0.021  -3.675  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.822   0.988  -1.866  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.006   1.230  -1.567  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.813   1.543  -0.479  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.125   1.780  -0.572  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.711   1.711  -1.949  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.923   2.125   0.631  1.00  0.00           C  
HETATM   33  C31 UNL     1     -10.255   1.495   0.560  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.281   0.384   1.280  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.343  -0.588   1.543  1.00  0.00           C  
HETATM   36  C34 UNL     1     -11.792  -1.373   0.341  1.00  0.00           C  
HETATM   37  C35 UNL     1     -12.602   0.165   2.040  1.00  0.00           C  
HETATM   38  C36 UNL     1     -11.005  -1.521   2.691  1.00  0.00           C  
HETATM   39  C37 UNL     1     -10.156  -0.877   3.735  1.00  0.00           C  
HETATM   40  O3  UNL     1      -9.822  -1.914   4.649  1.00  0.00           O  
HETATM   41  C38 UNL     1      -8.891  -0.256   3.267  1.00  0.00           C  
HETATM   42  C39 UNL     1      -8.904   0.204   1.832  1.00  0.00           C  
HETATM   43  C40 UNL     1      -8.140  -0.834   1.017  1.00  0.00           C  
HETATM   44  O4  UNL     1      -8.325   1.450   1.755  1.00  0.00           O  
HETATM   45  H1  UNL     1       1.264   2.510  -1.057  1.00  0.00           H  
HETATM   46  H2  UNL     1       1.367   1.269   0.295  1.00  0.00           H  
HETATM   47  H3  UNL     1       2.794   2.320  -0.107  1.00  0.00           H  
HETATM   48  H4  UNL     1       4.068   1.978  -1.189  1.00  0.00           H  
HETATM   49  H5  UNL     1       4.208  -1.013  -1.122  1.00  0.00           H  
HETATM   50  H6  UNL     1       6.202   1.410  -0.789  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.117  -2.330   0.543  1.00  0.00           H  
HETATM   52  H8  UNL     1       5.530  -2.219  -0.281  1.00  0.00           H  
HETATM   53  H9  UNL     1       7.037  -2.542  -1.260  1.00  0.00           H  
HETATM   54  H10 UNL     1       8.486   0.981  -0.407  1.00  0.00           H  
HETATM   55  H11 UNL     1       9.076  -1.944   0.231  1.00  0.00           H  
HETATM   56  H12 UNL     1       9.673  -0.841   2.775  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.642   0.963   2.861  1.00  0.00           H  
HETATM   58  H14 UNL     1      11.018   0.135   3.598  1.00  0.00           H  
HETATM   59  H15 UNL     1      12.887   0.119   2.698  1.00  0.00           H  
HETATM   60  H16 UNL     1      12.922   1.253   1.290  1.00  0.00           H  
HETATM   61  H17 UNL     1      14.372  -0.647   0.892  1.00  0.00           H  
HETATM   62  H18 UNL     1      12.033  -2.162   1.456  1.00  0.00           H  
HETATM   63  H19 UNL     1      13.306   0.549  -0.867  1.00  0.00           H  
HETATM   64  H20 UNL     1      13.498  -1.182  -1.356  1.00  0.00           H  
HETATM   65  H21 UNL     1      10.318   0.141  -2.624  1.00  0.00           H  
HETATM   66  H22 UNL     1      12.083   0.629  -2.671  1.00  0.00           H  
HETATM   67  H23 UNL     1      10.927   1.405  -1.497  1.00  0.00           H  
HETATM   68  H24 UNL     1      10.680  -2.605  -0.812  1.00  0.00           H  
HETATM   69  H25 UNL     1      12.077  -2.394  -1.936  1.00  0.00           H  
HETATM   70  H26 UNL     1      10.453  -1.802  -2.399  1.00  0.00           H  
HETATM   71  H27 UNL     1       1.193  -0.368  -2.665  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.349   1.503  -0.559  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.087  -0.154  -2.939  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.630   1.394  -0.681  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.832  -0.969  -3.498  1.00  0.00           H  
HETATM   76  H32 UNL     1      -4.327  -0.164  -4.144  1.00  0.00           H  
HETATM   77  H33 UNL     1      -2.667   0.591  -4.321  1.00  0.00           H  
HETATM   78  H34 UNL     1      -5.371  -0.065  -2.669  1.00  0.00           H  
HETATM   79  H35 UNL     1      -6.478   1.475  -2.617  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.389   1.609   0.528  1.00  0.00           H  
HETATM   81  H37 UNL     1      -9.787   2.074  -1.851  1.00  0.00           H  
HETATM   82  H38 UNL     1      -8.730   0.707  -2.378  1.00  0.00           H  
HETATM   83  H39 UNL     1      -8.230   2.494  -2.587  1.00  0.00           H  
HETATM   84  H40 UNL     1      -8.941   3.214   0.857  1.00  0.00           H  
HETATM   85  H41 UNL     1     -11.111   1.886  -0.013  1.00  0.00           H  
HETATM   86  H42 UNL     1     -11.065  -2.060  -0.078  1.00  0.00           H  
HETATM   87  H43 UNL     1     -12.236  -0.643  -0.376  1.00  0.00           H  
HETATM   88  H44 UNL     1     -12.681  -2.019   0.630  1.00  0.00           H  
HETATM   89  H45 UNL     1     -12.698   1.132   1.530  1.00  0.00           H  
HETATM   90  H46 UNL     1     -13.461  -0.542   1.819  1.00  0.00           H  
HETATM   91  H47 UNL     1     -12.536   0.277   3.125  1.00  0.00           H  
HETATM   92  H48 UNL     1     -11.965  -1.828   3.222  1.00  0.00           H  
HETATM   93  H49 UNL     1     -10.541  -2.447   2.335  1.00  0.00           H  
HETATM   94  H50 UNL     1     -10.741  -0.167   4.376  1.00  0.00           H  
HETATM   95  H51 UNL     1      -9.721  -2.735   4.078  1.00  0.00           H  
HETATM   96  H52 UNL     1      -8.652   0.591   3.973  1.00  0.00           H  
HETATM   97  H53 UNL     1      -8.056  -1.011   3.402  1.00  0.00           H  
HETATM   98  H54 UNL     1      -7.058  -0.738   1.222  1.00  0.00           H  
HETATM   99  H55 UNL     1      -8.314  -0.782  -0.049  1.00  0.00           H  
HETATM  100  H56 UNL     1      -8.532  -1.865   1.312  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   21   21
CONECT    3    4    4   48
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7    8
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   12   18
CONECT   11   12
CONECT   12   13   14
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   63   64
CONECT   18   19   20
CONECT   19   65   66   67
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   44   84
CONECT   33   34   34   85
CONECT   34   35   42
CONECT   35   36   37   38
CONECT   36   86   87   88
CONECT   37   89   90   91
CONECT   38   39   92   93
CONECT   39   40   41   94
CONECT   40   95
CONECT   41   42   96   97
CONECT   42   43   44
CONECT   43   98   99  100
END

HMDB0303064
     RDKit          3D
Luteoxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    1.7899    2.0041   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.7026   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.9611   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -0.0065   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    0.3174   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.5196   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.9739   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506   -0.0919   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505   -0.9007    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -0.2340    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    1.0984    0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0777    0.1782    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102    0.0585    2.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5893    0.2589    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2579   -0.7890    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9602   -2.0681    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9468   -0.4966   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -0.5724   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1987    0.4756   -2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1564   -1.9232   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol	ChEBI
5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-b,b-carotene-3,3'-diol	Generator
5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-β,β-carotene-3,3'-diol	Generator

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.8702

Monoisotopic Molecular Weight

600.41786028

IUPAC Name

2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

luteoxanthin

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

InChI Identifier

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

InChI Key

YNNRPBRNWWIQPQ-OMSIYMKDSA-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
Benzofuran
Oxepane
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

epoxycarotenol (CHEBI:35334 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303064)

Food

Fruit

Pome

Apple (FooDB: FOOD00105)

Berry

Common grape (FooDB: FOOD00204)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.21	ALOGPS
logP	6.99	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	192.2 m³·mol⁻¹	ChemAxon
Polarizability	74.79 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	264.844	32859911
AllCCS	[M+H-H2O]+	263.347	32859911
AllCCS	[M+Na]+	266.616	32859911
AllCCS	[M+NH4]+	266.222	32859911
AllCCS	[M-H]-	239.55	32859911
AllCCS	[M+Na-2H]-	244.059	32859911
AllCCS	[M+HCOO]-	249.143	32859911
DeepCCS	[M-2H]-	294.477	30932474
DeepCCS	[M+Na]+	268.719	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 10V, Positive-QTOF	splash10-001i-0141392000-34849f4440e2306ead26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 20V, Positive-QTOF	splash10-00lr-0194230000-6b0cd046fc579e85f110	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 40V, Positive-QTOF	splash10-0ap0-1594200000-b43437041c498a586af3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 10V, Negative-QTOF	splash10-0002-0000190000-fab10934c080d587ce6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 20V, Negative-QTOF	splash10-001j-0200090000-13a841b262e3b823c8cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 40V, Negative-QTOF	splash10-0zgs-1700490000-498a90dfc01d42ec8b6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 10V, Positive-QTOF	splash10-0ue9-0023094000-d0f080693de0561f8d12	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 20V, Positive-QTOF	splash10-0gb9-2034291000-ec0d01d7bf0bc6d6cb8e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 40V, Positive-QTOF	splash10-01p9-0936120000-65039f36663802b911a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 10V, Negative-QTOF	splash10-0002-0400090000-969a456b1c12d735bdff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 20V, Negative-QTOF	splash10-0002-0102190000-fe6f097b45753a570d2a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteoxanthin 40V, Negative-QTOF	splash10-0002-0345190000-bb632660634454c188d6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

FDB007578

KNApSAcK ID

Not Available

Chemspider ID

16736329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14251665

PDB ID

Not Available

ChEBI ID

35334

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Luteoxanthin (HMDB0303064)

MOL for HMDB0303064 (Luteoxanthin)

3D MOL for HMDB0303064 (Luteoxanthin)

3D SDF for HMDB0303064 (Luteoxanthin)

3D-SDF for HMDB0303064 (Luteoxanthin)

PDB for HMDB0303064 (Luteoxanthin)

3D PDB for HMDB0303064 (Luteoxanthin)

SMILES for HMDB0303064 (Luteoxanthin)

INCHI for HMDB0303064 (Luteoxanthin)

Structure for HMDB0303064 (Luteoxanthin)

3D Structure for HMDB0303064 (Luteoxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra