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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:00:05 UTC

Update Date

2021-09-23 18:00:05 UTC

HMDB ID

HMDB0302466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Latoxanthin

Description

Latoxanthin 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. Latoxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Latoxanthin can be found in a number of food items such as red bell pepper, yellow bell pepper, orange bell pepper, and pepper (c. annuum), which makes latoxanthin a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241212522D          

 45 47  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    1.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2136   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2191    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    2.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2191    1.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9336    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9336    2.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8066    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    2.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 24  1  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 25  1  1  0  0  0
 20 26  1  1  0  0  0
 20 27  1  6  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
 13 30  1  0  0  0  0
 17 31  1  0  0  0  0
 24 32  1  1  0  0  0
 24 33  1  6  0  0  0
  1 34  1  1  0  0  0
 37 35  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 38 41  1  6  0  0  0
 38 42  1  1  0  0  0
 40 43  1  1  0  0  0
 37 44  1  1  0  0  0
 37 45  1  6  0  0  0
 35 45  1  6  0  0  0
 35 19  1  1  0  0  0
M  END

HMDB0302466
     RDKit          3D
Latoxanthin
103105  0  0  0  0  0  0  0  0999 V2000
    3.0956   -3.0648    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -1.6374    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.0031   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.5935    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376   -0.8490   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -0.9242    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.6977    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -1.0258    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950    0.1144   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8499    0.1749    0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4757   -0.8160    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -0.6927   -0.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2709   -1.8947   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5837    1.0163   -0.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4706    1.8863   -1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483    1.5420    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3081    1.5869    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    2.6218   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5265    1.8821    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.8769   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -1.4703    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.7582   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -1.3078    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.6081    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    0.8423   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -1.2576    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -0.5202    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -0.9401    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3902   -0.0214    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152    1.3698    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8044   -0.3289    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.6222    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380    0.6258    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4842    1.3962    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    1.4940   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0952    2.8579   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4587    1.7114   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6920    0.8222   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8123    0.2031   -0.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9824    0.9329   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4092   -0.1301    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9043   -0.6340    0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7104   -1.2753    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9126   -1.4813   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  6
 41 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
M  END

  Mrv0541 02241212522D          

 45 47  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    1.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2136   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2191    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    2.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2191    1.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9336    1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9336    2.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8066    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    2.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 24  1  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  1  0  0  0
 20 26  1  1  0  0  0
 20 27  1  6  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
 13 30  1  0  0  0  0
 17 31  1  0  0  0  0
 24 32  1  1  0  0  0
 24 33  1  6  0  0  0
  1 34  1  1  0  0  0
 37 35  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 38 41  1  6  0  0  0
 38 42  1  1  0  0  0
 40 43  1  1  0  0  0
 37 44  1  1  0  0  0
 37 45  1  6  0  0  0
 35 45  1  6  0  0  0
 35 19  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302466

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
IHFACKVTKFGBBA-UVAHLJQVSA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.8855

> <EXACT_MASS>
618.428424966

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
75.89213976260967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.095757538333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.381302669101725

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.903874118769682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737440620218127

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
195.83710000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302466
     RDKit          3D
Latoxanthin
103105  0  0  0  0  0  0  0  0999 V2000
    3.0956   -3.0648    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -1.6374    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.0031   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.5935    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376   -0.8490   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -0.9242    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.6977    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -1.0258    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950    0.1144   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8499    0.1749    0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4757   -0.8160    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -0.6927   -0.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2709   -1.8947   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827   -0.3576   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5837    1.0163   -0.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4706    1.8863   -1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483    1.5420    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3081    1.5869    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    2.6218   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5265    1.8821    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.8769   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -1.4703    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.7582   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -1.3078    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.6081    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    0.8423   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -1.2576    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -0.5202    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -0.9401    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3902   -0.0214    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152    1.3698    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8044   -0.3289    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.6222    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380    0.6258    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4842    1.3962    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    1.4940   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0952    2.8579   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4587    1.7114   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6920    0.8222   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8123    0.2031   -0.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9824    0.9329   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4092   -0.1301    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9043   -0.6340    0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7104   -1.2753    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9126   -1.4813   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -3.1417    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -3.5412    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -3.5970   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    0.0568   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -2.6268    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    0.2921   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -2.4952    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -2.9199    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548   -2.9554   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2700   -1.8429    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8095    0.9812   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   -1.7407   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0283   -2.0562   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2642   -2.8145   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8026   -1.0796   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3822   -0.5729   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6477    1.0561   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028    2.8368   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    2.5693    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9207    0.9374    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8022    2.8315   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876    2.3924   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    3.5809   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2968    0.9380    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5508    2.3443    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0870    2.6093    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.1576   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.5199    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.2868   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.4021    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    1.0602   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.3973    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.3278   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -2.3134    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    0.5769    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751   -1.9599    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728    1.6081    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909    2.1176    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757    1.4789   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -1.3412    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2637    1.6588    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7075    1.4965    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1227    3.0900   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1102    2.9629    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3687    3.6206   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7988    2.5140   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9904    0.7615   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9864    2.0872   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1907    0.0594   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0973    1.5707   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0568   -0.7664   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7120    0.5086   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5087    0.6849    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9791   -1.0086    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0781   -2.1799    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3542   -0.5194    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6992   -1.6298    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1054   -1.9635   -0.5599 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
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 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  2  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 12 10  1  0
 43 34  1  0
 18 10  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  1
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  6
 41 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  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     -13.198   2.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.864   2.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.530   2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.197   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.863   2.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.529   2.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.196   2.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.862   2.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.528   2.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.195   2.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.139   2.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.473   2.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.806   2.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.140   2.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.474   2.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.808   2.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.141   2.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.475   2.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.808   2.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.531   2.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.865   2.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.865   0.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.531  -0.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.198   0.628   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -17.199  -0.142   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -15.620   4.027   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.761   4.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.197   4.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.862   4.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.806   0.628   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.141   0.628   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.864  -0.142   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.198  -0.912   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -11.864   1.398   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.142   2.938   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.476   5.249   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.142   4.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.476   2.168   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.809   2.938   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.809   4.479   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.706   0.835   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.565   1.079   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.143   5.249   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.053   5.567   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.655   3.848   0.000  0.00  0.00           O+0
CONECT    1    2   24   20   34                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   35                                                       
CONECT   20    1   21   26   27                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24    1   23   32   33                                             
CONECT   25   22                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34    1                                                            
CONECT   35   37   38   45   19                                             
CONECT   36   37   40                                                       
CONECT   37   35   36   44   45                                             
CONECT   38   35   39   41   42                                             
CONECT   39   38   40                                                       
CONECT   40   39   36   43                                                  
CONECT   41   38                                                            
CONECT   42   38                                                            
CONECT   43   40                                                            
CONECT   44   37                                                            
CONECT   45   37   35                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0302466
HETATM    1  C1  UNL     1       3.096  -3.065   0.376  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.357  -1.637   0.060  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.637  -1.003  -0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.835  -1.594   0.124  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.038  -0.849  -0.018  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.272  -0.924   0.085  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.075  -2.698   0.599  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.638  -1.026   0.204  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.395   0.114  -0.026  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.850   0.175   0.058  1.00  0.00           C  
HETATM   11  O1  UNL     1      12.476  -0.816   0.860  1.00  0.00           O  
HETATM   12  C11 UNL     1      12.733  -0.693  -0.512  1.00  0.00           C  
HETATM   13  C12 UNL     1      12.271  -1.895  -1.329  1.00  0.00           C  
HETATM   14  C13 UNL     1      14.183  -0.358  -0.780  1.00  0.00           C  
HETATM   15  C14 UNL     1      14.584   1.016  -0.345  1.00  0.00           C  
HETATM   16  O2  UNL     1      14.471   1.886  -1.434  1.00  0.00           O  
HETATM   17  C15 UNL     1      13.748   1.542   0.792  1.00  0.00           C  
HETATM   18  C16 UNL     1      12.308   1.587   0.475  1.00  0.00           C  
HETATM   19  C17 UNL     1      11.912   2.622  -0.520  1.00  0.00           C  
HETATM   20  C18 UNL     1      11.527   1.882   1.760  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.250  -0.877  -0.104  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.939  -1.470   0.032  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.173  -0.758  -0.053  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.521  -1.308   0.087  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.621  -0.608   0.052  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.567   0.842  -0.141  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.937  -1.258   0.191  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.033  -0.520   0.202  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.413  -0.940   0.317  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.390  -0.021   0.317  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.915   1.370   0.189  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.804  -0.329   0.416  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.704   0.622   0.420  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.138   0.626   0.497  1.00  0.00           C  
HETATM   35  O3  UNL     1     -11.484   1.396   1.650  1.00  0.00           O  
HETATM   36  C33 UNL     1     -11.638   1.494  -0.667  1.00  0.00           C  
HETATM   37  C34 UNL     1     -12.095   2.858  -0.234  1.00  0.00           C  
HETATM   38  C35 UNL     1     -10.459   1.711  -1.660  1.00  0.00           C  
HETATM   39  C36 UNL     1     -12.692   0.822  -1.486  1.00  0.00           C  
HETATM   40  C37 UNL     1     -13.812   0.203  -0.731  1.00  0.00           C  
HETATM   41  O4  UNL     1     -14.982   0.933  -0.716  1.00  0.00           O  
HETATM   42  C38 UNL     1     -13.409  -0.130   0.681  1.00  0.00           C  
HETATM   43  C39 UNL     1     -11.904  -0.634   0.625  1.00  0.00           C  
HETATM   44  C40 UNL     1     -11.710  -1.275   1.972  1.00  0.00           C  
HETATM   45  O5  UNL     1     -11.913  -1.481  -0.440  1.00  0.00           O  
HETATM   46  H1  UNL     1       2.420  -3.142   1.258  1.00  0.00           H  
HETATM   47  H2  UNL     1       4.041  -3.541   0.649  1.00  0.00           H  
HETATM   48  H3  UNL     1       2.679  -3.597  -0.508  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.688   0.057  -0.325  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.803  -2.627   0.373  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.880   0.292  -0.387  1.00  0.00           H  
HETATM   52  H7  UNL     1       7.491  -2.495   1.422  1.00  0.00           H  
HETATM   53  H8  UNL     1       9.098  -2.920   0.646  1.00  0.00           H  
HETATM   54  H9  UNL     1       7.655  -2.955  -0.344  1.00  0.00           H  
HETATM   55  H10 UNL     1      10.270  -1.843   0.443  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.809   0.981  -0.284  1.00  0.00           H  
HETATM   57  H12 UNL     1      11.298  -1.741  -1.809  1.00  0.00           H  
HETATM   58  H13 UNL     1      13.028  -2.056  -2.122  1.00  0.00           H  
HETATM   59  H14 UNL     1      12.264  -2.814  -0.696  1.00  0.00           H  
HETATM   60  H15 UNL     1      14.803  -1.080  -0.209  1.00  0.00           H  
HETATM   61  H16 UNL     1      14.382  -0.573  -1.852  1.00  0.00           H  
HETATM   62  H17 UNL     1      15.648   1.056  -0.005  1.00  0.00           H  
HETATM   63  H18 UNL     1      14.503   2.837  -1.093  1.00  0.00           H  
HETATM   64  H19 UNL     1      14.115   2.569   1.022  1.00  0.00           H  
HETATM   65  H20 UNL     1      13.921   0.937   1.719  1.00  0.00           H  
HETATM   66  H21 UNL     1      10.802   2.831  -0.439  1.00  0.00           H  
HETATM   67  H22 UNL     1      12.188   2.392  -1.562  1.00  0.00           H  
HETATM   68  H23 UNL     1      12.399   3.581  -0.254  1.00  0.00           H  
HETATM   69  H24 UNL     1      11.297   0.938   2.275  1.00  0.00           H  
HETATM   70  H25 UNL     1      10.551   2.344   1.441  1.00  0.00           H  
HETATM   71  H26 UNL     1      12.087   2.609   2.393  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.390   0.158  -0.325  1.00  0.00           H  
HETATM   73  H28 UNL     1       0.841  -2.520   0.202  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.042   0.287  -0.253  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.551  -2.402   0.241  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.169   1.060  -1.080  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.122   1.397   0.668  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.612   1.328  -0.234  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.082  -2.313   0.287  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.824   0.577   0.112  1.00  0.00           H  
HETATM   81  H36 UNL     1      -6.675  -1.960   0.407  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.273   1.608   1.076  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.691   2.118   0.039  1.00  0.00           H  
HETATM   84  H39 UNL     1      -6.276   1.479  -0.755  1.00  0.00           H  
HETATM   85  H40 UNL     1      -9.182  -1.341   0.501  1.00  0.00           H  
HETATM   86  H41 UNL     1      -9.264   1.659   0.387  1.00  0.00           H  
HETATM   87  H42 UNL     1     -10.708   1.496   2.243  1.00  0.00           H  
HETATM   88  H43 UNL     1     -13.123   3.090  -0.615  1.00  0.00           H  
HETATM   89  H44 UNL     1     -12.110   2.963   0.856  1.00  0.00           H  
HETATM   90  H45 UNL     1     -11.369   3.621  -0.608  1.00  0.00           H  
HETATM   91  H46 UNL     1      -9.799   2.514  -1.319  1.00  0.00           H  
HETATM   92  H47 UNL     1      -9.990   0.762  -1.922  1.00  0.00           H  
HETATM   93  H48 UNL     1     -10.986   2.087  -2.588  1.00  0.00           H  
HETATM   94  H49 UNL     1     -12.191   0.059  -2.164  1.00  0.00           H  
HETATM   95  H50 UNL     1     -13.097   1.571  -2.188  1.00  0.00           H  
HETATM   96  H51 UNL     1     -14.057  -0.766  -1.280  1.00  0.00           H  
HETATM   97  H52 UNL     1     -15.712   0.509  -1.257  1.00  0.00           H  
HETATM   98  H53 UNL     1     -13.509   0.685   1.395  1.00  0.00           H  
HETATM   99  H54 UNL     1     -13.979  -1.009   1.012  1.00  0.00           H  
HETATM  100  H55 UNL     1     -11.078  -2.180   1.966  1.00  0.00           H  
HETATM  101  H56 UNL     1     -11.354  -0.519   2.723  1.00  0.00           H  
HETATM  102  H57 UNL     1     -12.699  -1.630   2.399  1.00  0.00           H  
HETATM  103  H58 UNL     1     -11.105  -1.963  -0.560  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   21   21
CONECT    3    4    4   49
CONECT    4    5   50
CONECT    5    6    6   51
CONECT    6    7    8
CONECT    7   52   53   54
CONECT    8    9    9   55
CONECT    9   10   56
CONECT   10   11   12   18
CONECT   11   12
CONECT   12   13   14
CONECT   13   57   58   59
CONECT   14   15   60   61
CONECT   15   16   17   62
CONECT   16   63
CONECT   17   18   64   65
CONECT   18   19   20
CONECT   19   66   67   68
CONECT   20   69   70   71
CONECT   21   22   72
CONECT   22   23   23   73
CONECT   23   24   74
CONECT   24   25   25   75
CONECT   25   26   27
CONECT   26   76   77   78
CONECT   27   28   28   79
CONECT   28   29   80
CONECT   29   30   30   81
CONECT   30   31   32
CONECT   31   82   83   84
CONECT   32   33   33   85
CONECT   33   34   86
CONECT   34   35   36   43
CONECT   35   87
CONECT   36   37   38   39
CONECT   37   88   89   90
CONECT   38   91   92   93
CONECT   39   40   94   95
CONECT   40   41   42   96
CONECT   41   97
CONECT   42   43   98   99
CONECT   43   44   45
CONECT   44  100  101  102
CONECT   45  103
END

HMDB0302466
     RDKit          3D
Latoxanthin
103105  0  0  0  0  0  0  0  0999 V2000
    3.0956   -3.0648    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -1.6374    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.0031   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.5935    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376   -0.8490   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -0.9242    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.6977    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -1.0258    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950    0.1144   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8499    0.1749    0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4757   -0.8160    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -0.6927   -0.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2709   -1.8947   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827   -0.3576   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5837    1.0163   -0.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4706    1.8863   -1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483    1.5420    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3081    1.5869    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    2.6218   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5265    1.8821    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.8769   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -1.4703    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.7582   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -1.3078    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.6081    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    0.8423   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -1.2576    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -0.5202    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -0.9401    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3902   -0.0214    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152    1.3698    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8044   -0.3289    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7045    0.6222    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380    0.6258    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4842    1.3962    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    1.4940   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0952    2.8579   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4587    1.7114   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6920    0.8222   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8123    0.2031   -0.7309 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.9824    0.9329   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4092   -0.1301    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9043   -0.6340    0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7104   -1.2753    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9126   -1.4813   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -3.1417    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -3.5412    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -3.5970   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    0.0568   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -2.6268    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    0.2921   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -2.4952    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -2.9199    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548   -2.9554   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2700   -1.8429    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8095    0.9812   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   -1.7407   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0283   -2.0562   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2642   -2.8145   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8026   -1.0796   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3822   -0.5729   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6477    1.0561   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028    2.8368   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    2.5693    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9207    0.9374    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8022    2.8315   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876    2.3924   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    3.5809   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2968    0.9380    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5508    2.3443    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0870    2.6093    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.1576   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.5199    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.2868   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.4021    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    1.0602   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.3973    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.3278   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -2.3134    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    0.5769    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6751   -1.9599    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728    1.6081    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909    2.1176    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757    1.4789   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -1.3412    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2637    1.6588    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7075    1.4965    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1227    3.0900   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1102    2.9629    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3687    3.6206   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7988    2.5140   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9904    0.7615   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9864    2.0872   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1907    0.0594   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0973    1.5707   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0568   -0.7664   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7120    0.5086   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5087    0.6849    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9791   -1.0086    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0781   -2.1799    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3542   -0.5194    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6992   -1.6298    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1054   -1.9635   -0.5599 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
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 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  2  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 12 10  1  0
 43 34  1  0
 18 10  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  1
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  6
 41 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₅

Average Molecular Weight

618.8855

Monoisotopic Molecular Weight

618.428424966

IUPAC Name

(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1

InChI Identifier

InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1

InChI Key

IHFACKVTKFGBBA-UVAHLJQVSA-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
Cyclohexanol
Oxepane
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302466)

Food

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Process

Not Available

Role

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	7.06	ALOGPS
logP	6.1	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.84 m³·mol⁻¹	ChemAxon
Polarizability	75.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	268.994	32859911
AllCCS	[M+H-H2O]+	267.533	32859911
AllCCS	[M+Na]+	270.724	32859911
AllCCS	[M+NH4]+	270.339	32859911
AllCCS	[M-H]-	246.581	32859911
AllCCS	[M+Na-2H]-	251.732	32859911
AllCCS	[M+HCOO]-	257.506	32859911
DeepCCS	[M+H]+	257.553	30932474
DeepCCS	[M-H]-	255.479	30932474
DeepCCS	[M-2H]-	288.942	30932474
DeepCCS	[M+Na]+	263.466	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 - Latoxanthin 10V, Positive-QTOF	splash10-0f89-0021549000-a3ad184a1899d0270436	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 20V, Positive-QTOF	splash10-001i-0294742000-f7f9e7b8a9e5db05293b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 40V, Positive-QTOF	splash10-03di-2392200000-bca033b5b7b18bba09b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 10V, Negative-QTOF	splash10-014i-0200159000-e0fbf174936ea4393abd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 20V, Negative-QTOF	splash10-00kb-2400295000-cd164f65a8d80aa29613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 40V, Negative-QTOF	splash10-0kft-5600192000-0b1aef2c58abeaf5edf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 10V, Negative-QTOF	splash10-014i-0000009000-5858cc51fe1ea94052db	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 20V, Negative-QTOF	splash10-014i-0503259000-0050023b33d4614bd7c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 40V, Negative-QTOF	splash10-052r-0912411000-fc12b63aee2169f63a71	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 10V, Positive-QTOF	splash10-0f89-0312196000-2b9204850c77f386f818	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 20V, Positive-QTOF	splash10-00lr-1152295000-8650ccf26c0f5235a18e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Latoxanthin 40V, Positive-QTOF	splash10-0kea-0952100000-ad64fecff0843f3ea7a3	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

FDB004670

KNApSAcK ID

Not Available

Chemspider ID

59696336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102150983

PDB ID

Not Available

ChEBI ID

Not Available

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 Latoxanthin (HMDB0302466)

MOL for HMDB0302466 (Latoxanthin)

3D MOL for HMDB0302466 (Latoxanthin)

3D SDF for HMDB0302466 (Latoxanthin)

3D-SDF for HMDB0302466 (Latoxanthin)

PDB for HMDB0302466 (Latoxanthin)

3D PDB for HMDB0302466 (Latoxanthin)

SMILES for HMDB0302466 (Latoxanthin)

INCHI for HMDB0302466 (Latoxanthin)

Structure for HMDB0302466 (Latoxanthin)

3D Structure for HMDB0302466 (Latoxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra