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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:27:12 UTC

Update Date

2021-09-26 22:51:56 UTC

HMDB ID

HMDB0244285

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione

Description

(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione 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. Based on a literature review very few articles have been published on (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6s,3's,5'r,6'r)-6,3',5'-trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241523362D          

 45 46  0  0  0  0            999 V2000
    9.0108  -12.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964  -12.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964  -13.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819  -13.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819  -14.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674  -13.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674  -12.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819  -12.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946  -11.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563  -10.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444  -10.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -9.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -8.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -7.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -7.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -6.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941   -5.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056   -3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178    2.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3423    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924    0.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    3.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -7.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200  -10.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692  -11.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429  -12.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 16 41  1  0  0  0  0
 12 42  1  0  0  0  0
  8 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
M  END

HMDB0248276
     RDKit          3D
Amarouciaxanthin A
 99100  0  0  0  0  0  0  0  0999 V2000
    5.7935    0.1261   -4.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    0.4211   -3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    0.5951   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144    0.5800   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    0.5897   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -0.6989   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299   -1.4436    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6504   -1.5719   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5623   -0.4089    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    0.5908    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851    1.1725    2.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    1.6866    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    1.8945   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    2.9580   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9327    2.3699    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.5193   -2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.3496   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.3920   -1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.6115   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.8666    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.5762    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.7599    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.6903    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.8460    3.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    0.7728    3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.9449    4.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.5647    2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    0.4618    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.2538    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.1087    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    0.1563    2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5916   -0.0761   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664   -0.0222   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.2988   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0419   -0.8319   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -0.0297    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8351   -2.2031    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5148   -2.8422    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9181   -2.8632    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2058   -2.2024    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0750   -2.2823    1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4220   -1.4458   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1515   -0.8976   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4751    0.4230   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7522   -1.8330   -2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.9206   -4.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0334   -2.2058   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8556    2.8341   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    2.8528   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 34 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 42 92  1  0
 42 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
M  END

  Mrv1533004241523362D          

 45 46  0  0  0  0            999 V2000
    9.0108  -12.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964  -12.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964  -13.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819  -13.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819  -14.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674  -13.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674  -12.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819  -12.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946  -11.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563  -10.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444  -10.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -9.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -8.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -7.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -7.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -6.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941   -5.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056   -3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178    2.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3423    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924    0.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    3.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -7.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200  -10.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692  -11.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429  -12.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 16 41  1  0  0  0  0
 12 42  1  0  0  0  0
  8 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244285

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3

> <INCHI_KEY>
NBAOGGCOLYTLDU-UHFFFAOYSA-N

> <FORMULA>
C40H54O5

> <MOLECULAR_WEIGHT>
614.867

> <EXACT_MASS>
614.397124839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64905985862984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaen-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.696586581666665

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.162122896472962

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.459690775420228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7431377090697078

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
195.35490000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaen-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248276
     RDKit          3D
Amarouciaxanthin A
 99100  0  0  0  0  0  0  0  0999 V2000
    5.7935    0.1261   -4.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    0.4211   -3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    0.5951   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144    0.5800   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    0.5897   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -0.6989   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299   -1.4436    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6504   -1.5719   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5623   -0.4089    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    0.5908    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851    1.1725    2.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    1.6866    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    1.8945   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    2.9580   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9327    2.3699    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.5193   -2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.3496   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.3920   -1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.6115   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.8666    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.5762    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.7599    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.6903    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.8460    3.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    0.7728    3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.9449    4.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.5647    2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    0.4618    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.2538    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.1087    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    0.1563    2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5916   -0.0761   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664   -0.0222   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.2988   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0419   -0.8319   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -0.0297    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8351   -2.2031    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5148   -2.8422    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9181   -2.8632    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2058   -2.2024    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0750   -2.2823    1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4220   -1.4458   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1515   -0.8976   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4751    0.4230   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7522   -1.8330   -2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.9206   -4.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -0.8291   -4.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    0.0446   -5.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    0.7424   -3.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -1.2168    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -1.2668   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866   -2.5267    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -2.2058   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2961   -0.9286   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414   -2.1770   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6427   -1.3739    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102   -0.0747    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    0.0129    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6915    1.3921    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    2.6506    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    1.4058    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600    3.9901   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    2.8341   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    2.8528   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0192    3.2526   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    0.7390   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    0.1451   -3.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.2133   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    1.0064    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    0.0572    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.8202    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    0.3870   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.9465    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.5006    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.0278    3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    1.5105    5.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    1.4541    4.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.0637    5.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.4839    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    0.5418    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    0.2117    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178    1.0643    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -0.7368    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103    0.2396    3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6026   -0.9928   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1164    0.7129   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7973    0.8717    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6273   -3.9385    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -2.8515    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438   -2.4524   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8824   -3.8660    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1809   -0.6428   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8977   -2.2045   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6358    0.7411   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3858    0.2045   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8283    1.1892   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4166   -2.8146   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611   -1.3444   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7004   -1.9898   -3.1051 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 13  5  1  0
 43 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 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
 34 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 42 92  1  0
 42 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      16.820 -22.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.487 -23.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.487 -25.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.153 -25.946   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.153 -27.486   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.819 -25.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.819 -23.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.153 -22.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.430 -21.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.246 -20.200   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.785 -20.254   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.523 -18.841   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.339 -17.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.616 -16.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.432 -14.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.709 -13.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.525 -12.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.802 -10.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.618  -9.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.895  -8.178   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.711  -6.872   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.250  -6.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.988  -5.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.804  -4.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.082  -2.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.898  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.437  -1.594   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.175  -0.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.991   1.126   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.807   2.432   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.084   3.791   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.900   5.097   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.439   5.044   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.162   3.684   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.346   2.378   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.623   1.517   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.346   0.838   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.255   6.350   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.700   3.116   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.750   4.561   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.170 -13.455   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.984 -18.787   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.876 -21.506   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.280 -23.582   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   44   45                                             
CONECT    8    7    2    9   43                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   39   40                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33                                                            
CONECT   39   31                                                            
CONECT   40   31                                                            
CONECT   41   16                                                            
CONECT   42   12                                                            
CONECT   43    8                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

COMPND    HMDB0244285
HETATM    1  C1  UNL     1       6.881  -1.452   0.923  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.134  -1.199  -0.571  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.515  -1.361  -0.988  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.298  -0.409  -0.593  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.162   0.404  -0.026  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.154  -0.279   0.779  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.084  -1.072  -0.142  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.638  -1.257   1.807  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.031   0.704   1.541  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.232   1.966   0.734  1.00  0.00           C  
HETATM   11  O1  UNL     1      13.054   2.857   1.418  1.00  0.00           O  
HETATM   12  C11 UNL     1      10.956   2.648   0.399  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.951   1.788  -0.325  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.557   2.300   0.001  1.00  0.00           C  
HETATM   15  O2  UNL     1      10.087   1.990  -1.716  1.00  0.00           O  
HETATM   16  C14 UNL     1       6.193  -0.936  -1.322  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.192  -0.626  -2.276  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.912  -0.480  -2.205  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.993  -0.593  -1.093  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.413  -0.963   0.268  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.729  -0.382  -1.318  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.710  -0.473  -0.254  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.422  -0.435   0.212  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.597  -0.133  -0.606  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.848  -0.047  -0.267  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.305  -0.264   1.112  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.749   0.290  -1.363  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.993   0.474  -1.430  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.989   0.410  -0.398  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.268   0.661  -0.733  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.564   1.000  -2.141  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.303   0.563   0.258  1.00  0.00           C  
HETATM   33  O3  UNL     1      -7.964   0.259   1.446  1.00  0.00           O  
HETATM   34  C31 UNL     1      -9.731   0.786  -0.054  1.00  0.00           C  
HETATM   35  C32 UNL     1     -10.621   0.082   0.962  1.00  0.00           C  
HETATM   36  O4  UNL     1     -10.402   0.548   2.227  1.00  0.00           O  
HETATM   37  C33 UNL     1     -10.318  -1.378   0.897  1.00  0.00           C  
HETATM   38  C34 UNL     1      -9.625  -2.178   1.927  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.703  -2.011  -0.227  1.00  0.00           C  
HETATM   40  C36 UNL     1     -11.367  -1.317  -1.300  1.00  0.00           C  
HETATM   41  O5  UNL     1     -11.240  -1.625  -2.503  1.00  0.00           O  
HETATM   42  C37 UNL     1     -12.246  -0.163  -0.903  1.00  0.00           C  
HETATM   43  C38 UNL     1     -12.061   0.213   0.530  1.00  0.00           C  
HETATM   44  C39 UNL     1     -12.665   1.560   0.819  1.00  0.00           C  
HETATM   45  C40 UNL     1     -12.868  -0.782   1.384  1.00  0.00           C  
HETATM   46  H1  UNL     1       6.600  -2.497   1.099  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.066  -0.793   1.240  1.00  0.00           H  
HETATM   48  H3  UNL     1       7.816  -1.243   1.486  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.951  -2.115  -1.559  1.00  0.00           H  
HETATM   50  H5  UNL     1      13.126  -0.691  -0.111  1.00  0.00           H  
HETATM   51  H6  UNL     1      11.619  -1.091  -1.136  1.00  0.00           H  
HETATM   52  H7  UNL     1      12.159  -2.134   0.219  1.00  0.00           H  
HETATM   53  H8  UNL     1      11.582  -1.776   2.172  1.00  0.00           H  
HETATM   54  H9  UNL     1      10.038  -2.091   1.389  1.00  0.00           H  
HETATM   55  H10 UNL     1      10.233  -0.777   2.701  1.00  0.00           H  
HETATM   56  H11 UNL     1      11.583   0.983   2.507  1.00  0.00           H  
HETATM   57  H12 UNL     1      13.008   0.251   1.714  1.00  0.00           H  
HETATM   58  H13 UNL     1      12.745   1.711  -0.221  1.00  0.00           H  
HETATM   59  H14 UNL     1      12.568   3.701   1.627  1.00  0.00           H  
HETATM   60  H15 UNL     1      10.487   3.150   1.279  1.00  0.00           H  
HETATM   61  H16 UNL     1      11.229   3.491  -0.305  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.853   1.863  -0.724  1.00  0.00           H  
HETATM   63  H18 UNL     1       8.301   1.939   1.008  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.519   3.404  -0.115  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.417   1.419  -2.203  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.160  -0.699  -2.375  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.521  -0.508  -3.379  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.414  -0.173  -3.162  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.114  -1.816   0.180  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.926  -0.110   0.730  1.00  0.00           H  
HETATM   71  H26 UNL     1       2.541  -1.183   0.926  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.478  -0.085  -2.352  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.003  -1.223  -1.346  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.609  -0.612   1.280  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.335   0.053  -1.673  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.791   0.666   1.500  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.994  -1.097   1.245  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.418  -0.387   1.778  1.00  0.00           H  
HETATM   79  H34 UNL     1      -3.222   0.418  -2.378  1.00  0.00           H  
HETATM   80  H35 UNL     1      -5.397   0.702  -2.472  1.00  0.00           H  
HETATM   81  H36 UNL     1      -5.834   0.174   0.631  1.00  0.00           H  
HETATM   82  H37 UNL     1      -8.628   1.292  -2.254  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.918   1.893  -2.391  1.00  0.00           H  
HETATM   84  H39 UNL     1      -7.313   0.126  -2.767  1.00  0.00           H  
HETATM   85  H40 UNL     1      -9.926   0.485  -1.054  1.00  0.00           H  
HETATM   86  H41 UNL     1      -9.898   1.882   0.048  1.00  0.00           H  
HETATM   87  H42 UNL     1      -9.877   1.360   2.293  1.00  0.00           H  
HETATM   88  H43 UNL     1      -8.542  -2.336   1.610  1.00  0.00           H  
HETATM   89  H44 UNL     1      -9.714  -1.807   2.954  1.00  0.00           H  
HETATM   90  H45 UNL     1     -10.017  -3.243   1.938  1.00  0.00           H  
HETATM   91  H46 UNL     1     -10.506  -3.052  -0.281  1.00  0.00           H  
HETATM   92  H47 UNL     1     -12.135   0.668  -1.604  1.00  0.00           H  
HETATM   93  H48 UNL     1     -13.291  -0.587  -0.991  1.00  0.00           H  
HETATM   94  H49 UNL     1     -11.904   2.150   1.371  1.00  0.00           H  
HETATM   95  H50 UNL     1     -12.951   2.113  -0.082  1.00  0.00           H  
HETATM   96  H51 UNL     1     -13.579   1.516   1.459  1.00  0.00           H  
HETATM   97  H52 UNL     1     -12.389  -1.756   1.457  1.00  0.00           H  
HETATM   98  H53 UNL     1     -13.920  -0.825   0.984  1.00  0.00           H  
HETATM   99  H54 UNL     1     -12.970  -0.393   2.434  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   16   16
CONECT    3    4    4   49
CONECT    4    5    5
CONECT    5    6   13
CONECT    6    7    8    9
CONECT    7   50   51   52
CONECT    8   53   54   55
CONECT    9   10   56   57
CONECT   10   11   12   58
CONECT   11   59
CONECT   12   13   60   61
CONECT   13   14   15
CONECT   14   62   63   64
CONECT   15   65
CONECT   16   17   66
CONECT   17   18   18   67
CONECT   18   19   68
CONECT   19   20   21   21
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   34
CONECT   34   35   85   86
CONECT   35   36   37   43
CONECT   36   87
CONECT   37   38   39   39
CONECT   38   88   89   90
CONECT   39   40   91
CONECT   40   41   41   42
CONECT   42   43   92   93
CONECT   43   44   45
CONECT   44   94   95   96
CONECT   45   97   98   99
END

HMDB0248276
     RDKit          3D
Amarouciaxanthin A
 99100  0  0  0  0  0  0  0  0999 V2000
    5.7935    0.1261   -4.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940    0.4211   -3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    0.5951   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144    0.5800   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    0.5897   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -0.6989   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299   -1.4436    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6504   -1.5719   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5623   -0.4089    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    0.5908    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851    1.1725    2.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    1.6866    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    1.8945   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    2.9580   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9327    2.3699    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.5193   -2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.3496   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.3920   -1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.6115   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.8666    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.5762    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.7599    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.6903    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.8460    3.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    0.7728    3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.9449    4.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.5647    2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    0.4618    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.2538    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.1087    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    0.1563    2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5916   -0.0761   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664   -0.0222   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.2988   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0419   -0.8319   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -0.0297    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8351   -2.2031    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5148   -2.8422    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9181   -2.8632    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2058   -2.2024    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0750   -2.2823    1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4220   -1.4458   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1515   -0.8976   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4751    0.4230   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7522   -1.8330   -2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.9206   -4.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -0.8291   -4.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    0.0446   -5.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    0.7424   -3.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -1.2168    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -1.2668   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866   -2.5267    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -2.2058   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2961   -0.9286   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414   -2.1770   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6427   -1.3739    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102   -0.0747    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    0.0129    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6915    1.3921    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    2.6506    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    1.4058    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600    3.9901   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    2.8341   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    2.8528   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0192    3.2526   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    0.7390   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    0.1451   -3.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.2133   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    1.0064    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    0.0572    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.8202    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    0.3870   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.9465    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.5006    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.0278    3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    1.5105    5.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    1.4541    4.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.0637    5.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.4839    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    0.5418    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    0.2117    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6178    1.0643    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -0.7368    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103    0.2396    3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6026   -0.9928   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1164    0.7129   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7973    0.8717    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6273   -3.9385    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -2.8515    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8438   -2.4524   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8824   -3.8660    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1809   -0.6428   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8977   -2.2045   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6358    0.7411   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3858    0.2045   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8283    1.1892   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4166   -2.8146   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611   -1.3444   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7004   -1.9898   -3.1051 H   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
(6S,3's,5'r,6'r)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-b,b-carotene-3,8-dione	Generator
(6S,3's,5'r,6'r)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-β,β-carotene-3,8-dione	Generator

Chemical Formula

C₄₀H₅₄O₅

Average Molecular Weight

614.867

Monoisotopic Molecular Weight

614.397124839

IUPAC Name

4-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaen-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaen-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3

InChI Key

NBAOGGCOLYTLDU-UHFFFAOYSA-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
Cyclohexenone
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Cyclic ketone
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	6.41	ALOGPS
logP	6.7	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.35 m³·mol⁻¹	ChemAxon
Polarizability	72.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	249.092	30932474
DeepCCS	[M-H]-	247.027	30932474
DeepCCS	[M-2H]-	280.268	30932474
DeepCCS	[M+Na]+	254.832	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5001.2	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	4728.0	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5120.0	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	4997.0	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	4764.7	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5073.5	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	5009.7	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4626.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4922.9	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4935.0	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4823.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	5122.8	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4927.3	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4680.6	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	5196.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	4898.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	4731.1	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	4990.9	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4747.1	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4748.7	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	5170.3	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4897.9	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4625.1	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4844.7	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4805.3	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4808.7	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	5078.2	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4811.0	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4690.1	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	5140.9	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4904.6	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4656.2	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4799.1	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #6	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4816.4	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #6	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4848.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #6	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	5034.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4824.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4710.1	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	5096.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4849.3	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4735.0	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4891.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4844.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4640.7	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4947.0	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4825.9	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4633.1	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C	4654.7	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4681.7	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4696.3	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4936.1	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4701.2	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4800.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4947.8	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4723.1	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4695.6	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	5000.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4733.2	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4716.7	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4820.0	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4742.4	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4627.8	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #5	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4855.9	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #6	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4604.0	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #6	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4741.2	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #6	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	5113.4	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4741.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4742.4	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C	4778.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4750.3	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4646.9	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C)C(C)=CC(O[Si](C)(C)C)=CC1(C)C	4809.7	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4616.0	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	4759.8	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,3TMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C	5076.2	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5233.8	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	4971.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5202.4	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #2	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5204.1	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #2	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5006.4	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #2	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5141.7	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #3	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	5225.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #3	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	4858.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #3	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	4990.7	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #4	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5155.6	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #4	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5057.9	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #4	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5216.2	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5157.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	4889.0	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,1TBDMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5279.0	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5343.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5172.2	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #1	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C	5076.8	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)O[Si](C)(C)C(C)(C)C	5171.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)O[Si](C)(C)C(C)(C)C	5173.3	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #10	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)O[Si](C)(C)C(C)(C)C	5308.8	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	5349.0	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	5053.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #2	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	4924.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5246.8	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5256.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #3	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5201.0	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5252.2	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5120.0	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #4	CC(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5247.9	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	5333.6	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	5083.7	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #5	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C	4865.8	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #6	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5236.6	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #6	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5298.5	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #6	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5156.7	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5247.6	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5135.2	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #7	CC(C=C=C1C(C)(C)CC(O)CC1(C)O[Si](C)(C)C(C)(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5202.2	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5286.5	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5172.8	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #8	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5016.6	Standard polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5289.4	Semi standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5050.4	Standard non polar	33892256
(6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione,2TBDMS,isomer #9	CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O[Si](C)(C)C(C)(C)C)C(C)=CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C	5044.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione 10V, Positive-QTOF	splash10-004j-0000190000-a3bcf4e06934e017df03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione 20V, Positive-QTOF	splash10-0hr1-0012960000-61fc03c7ceba85ee4b0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione 40V, Positive-QTOF	splash10-004i-2229700000-44659bcd155365391856	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione 10V, Negative-QTOF	splash10-03di-0600009000-4339f52ad6a245f2efae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione 20V, Negative-QTOF	splash10-0udi-0901232000-4abd662a456751ab5e7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione 40V, Negative-QTOF	splash10-0f9i-0955831000-967425f2e6514ff4bf8f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130507

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione (HMDB0244285)

MOL for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

3D MOL for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

3D SDF for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

3D-SDF for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

PDB for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

3D PDB for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

SMILES for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

INCHI for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

Structure for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

3D Structure for HMDB0244285 ((6S,3'S,5'R,6'R)-6,3',5'-Trihydroxy-4,5,6',7'-tetradehydro-7,8,5',6'-tetrahydro-beta,beta-carotene-3,8-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra