Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-12 20:28:08 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003415

Secondary Accession Numbers

HMDB03415

Metabolite Identification

Common Name

(3R,3'S,6'R)-b,e-Carotene-3,3'-diol

Description

(3R,3'S,6'R)-Carotene-3,3'-diol is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048 , 15003396 ).

Structure

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


  Mrv1652304202022032D          

 42 43  0  0  0  0            999 V2000
   -6.7893   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5001    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    1.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9291    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -1.0559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9327   -1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  1 34  1  0  0  0  0
  1  2  1  0  0  0  0
 29  3  1  0  0  0  0
 34  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 41  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 25  1  1  0  0  0
 26 32  1  0  0  0  0
 26 37  1  0  0  0  0
 32 27  2  0  0  0  0
 37 28  1  0  0  0  0
 27 39  1  0  0  0  0
  4 41  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  1  0  0  0
 41 42  1  1  0  0  0
M  END

HMDB0003415
     RDKit          3D
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
  -10.9683    0.5840    3.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8581    0.0601    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1474    0.2749    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1474   -0.1799    1.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5560    0.9283    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5740   -1.2083    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2209   -0.7318    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7179   -1.7685   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3097    0.6035   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2201   -0.6698    1.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0907    0.1309    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -0.2596    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037    0.6036    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1927    1.9415   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325    0.2745    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.1075   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    0.5487   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.1725   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    2.4405   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.6300   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    1.1565   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.6092   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.9812   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.3382   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.7682    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.6432   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.0886   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    0.3389   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    0.0704   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -0.9368    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.2309   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -0.4810   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.7846   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2927   -1.1429   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6462   -1.1990   -3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883   -1.5877   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262   -0.5404   -0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4165    0.6579   -1.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148   -0.5418    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030   -0.5425    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5804   -1.5007    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    0.8922    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9488    0.1242    3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3443    0.3184    4.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8631    1.6672    3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5553    0.8287    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9982   -0.6465    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5259    0.8877    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2119   -1.2894   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4385   -2.1435    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3740   -1.7397   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003   -1.4955   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7243   -2.7806   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3047    1.4509    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2547    0.6646   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4622    0.6978   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9806   -1.7175    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557    1.0921    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6406   -1.2177    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    2.6487   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674    2.4212    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    1.8766   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -0.7062    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    2.0200   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.3749    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    3.3117   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    2.4207   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    2.5238   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3211    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    2.0465   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.3007    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.8019   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.2955    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.5616    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -1.2468    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3428   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.5917    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.0643   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -0.1376    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -1.6712    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -1.1933    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201   -0.2952    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565   -0.4455   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830   -0.2328   -3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3726   -1.6738   -4.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932   -1.8971   -3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656   -2.5773   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2742   -1.6651   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -0.9000   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453    0.5373   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9420    0.4116    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450   -1.3478    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4795   -2.0814    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -2.2204    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1655   -1.0061    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2378    0.7916    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.3622    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409    1.4583    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 10  2  1  0
 40 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  1
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  1
 11 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END


  Mrv1652304202022032D          

 42 43  0  0  0  0            999 V2000
   -6.7893   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5001    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    1.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9291    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -1.0559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9327   -1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  1 34  1  0  0  0  0
  1  2  1  0  0  0  0
 29  3  1  0  0  0  0
 34  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 41  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 25  1  1  0  0  0
 26 32  1  0  0  0  0
 26 37  1  0  0  0  0
 32 27  2  0  0  0  0
 37 28  1  0  0  0  0
 27 39  1  0  0  0  0
  4 41  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  1  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0003415

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

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

> <INCHI_KEY>
KBPHJBAIARWVSC-IRHPOQNPSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.35942585348215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.06340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003415
     RDKit          3D
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
  -10.9683    0.5840    3.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8581    0.0601    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1474    0.2749    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1474   -0.1799    1.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5560    0.9283    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5740   -1.2083    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2209   -0.7318    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7179   -1.7685   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3097    0.6035   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2201   -0.6698    1.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0907    0.1309    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -0.2596    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037    0.6036    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1927    1.9415   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325    0.2745    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.1075   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    0.5487   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.1725   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    2.4405   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.6300   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    1.1565   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.6092   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.9812   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.3382   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.7682    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.6432   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.0886   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    0.3389   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    0.0704   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -0.9368    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.2309   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -0.4810   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.7846   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2927   -1.1429   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6462   -1.1990   -3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883   -1.5877   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262   -0.5404   -0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4165    0.6579   -1.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148   -0.5418    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030   -0.5425    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5804   -1.5007    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    0.8922    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9488    0.1242    3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3443    0.3184    4.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8631    1.6672    3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5553    0.8287    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9982   -0.6465    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5259    0.8877    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2119   -1.2894   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4385   -2.1435    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3740   -1.7397   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003   -1.4955   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7243   -2.7806   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3047    1.4509    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2547    0.6646   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4622    0.6978   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9806   -1.7175    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557    1.0921    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6406   -1.2177    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    2.6487   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674    2.4212    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    1.8766   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -0.7062    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    2.0200   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.3749    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    3.3117   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    2.4207   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    2.5238   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3211    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    2.0465   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.3007    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.8019   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.2955    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.5616    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -1.2468    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3428   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.5917    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.0643   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -0.1376    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -1.6712    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -1.1933    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201   -0.2952    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565   -0.4455   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830   -0.2328   -3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3726   -1.6738   -4.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932   -1.8971   -3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656   -2.5773   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2742   -1.6651   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -0.9000   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453    0.5373   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9420    0.4116    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450   -1.3478    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4795   -2.0814    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -2.2204    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1655   -1.0061    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2378    0.7916    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.3622    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409    1.4583    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 10  2  1  0
 40 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  1
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  1
 11 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0     -12.673  -0.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.340   0.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.007  -2.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.341  -0.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.006  -0.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.672   0.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.339  -0.431   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.672   1.879   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.005   0.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.671  -0.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.338   0.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.004  -0.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.338   1.879   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.670   0.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.663  -0.431   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.997   0.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.331  -0.431   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.664   0.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.331  -1.971   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.998  -0.431   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.332   0.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.665  -0.431   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.999   0.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.665  -1.971   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.333  -0.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.667   0.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.000   2.649   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.334   0.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.673  -1.971   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.340  -2.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.333   2.649   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.667   1.879   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.777   1.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.007   0.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.237   1.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.230  -1.765   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.000  -0.431   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.770  -1.765   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.334   1.879   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.668   2.649   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -15.341  -1.971   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.674  -2.741   0.000  0.00  0.00           O+0
CONECT    1   29   34    2                                                  
CONECT    2    1    5                                                       
CONECT    3   29   41                                                       
CONECT    4   34   41                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   32   37                                                  
CONECT   27   32   39                                                       
CONECT   28   37   39                                                       
CONECT   29    1    3   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   26   27   31                                                  
CONECT   33   34                                                            
CONECT   34    1    4   33   35                                             
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   26   28   36   38                                             
CONECT   38   37                                                            
CONECT   39   27   28   40                                                  
CONECT   40   39                                                            
CONECT   41    3    4   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0003415
HETATM    1  C1  UNL     1     -10.968   0.584   3.499  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.858   0.060   2.399  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.147   0.275   2.502  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.147  -0.180   1.506  1.00  0.00           C  
HETATM    5  O1  UNL     1     -14.556   0.928   0.752  1.00  0.00           O  
HETATM    6  C5  UNL     1     -13.574  -1.208   0.557  1.00  0.00           C  
HETATM    7  C6  UNL     1     -12.221  -0.732   0.085  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.718  -1.768  -0.887  1.00  0.00           C  
HETATM    9  C8  UNL     1     -12.310   0.604  -0.608  1.00  0.00           C  
HETATM   10  C9  UNL     1     -11.220  -0.670   1.268  1.00  0.00           C  
HETATM   11  C10 UNL     1     -10.091   0.131   0.754  1.00  0.00           C  
HETATM   12  C11 UNL     1      -8.854  -0.260   0.787  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.804   0.604   0.244  1.00  0.00           C  
HETATM   14  C13 UNL     1      -8.193   1.941  -0.307  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.533   0.274   0.267  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.435   1.107  -0.285  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.220   0.549  -0.095  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.986   1.173  -0.557  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.051   2.441  -1.324  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.830   0.630  -0.306  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.555   1.157  -0.731  1.00  0.00           C  
HETATM   22  C21 UNL     1       0.571   0.609  -0.410  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.917   0.981  -0.750  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.981   0.338  -0.264  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.667  -0.768   0.660  1.00  0.00           C  
HETATM   26  C25 UNL     1       4.308   0.643  -0.777  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.396   0.089  -0.282  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.712   0.339  -0.763  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.886   0.070  -0.536  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.314  -0.937   0.933  1.00  0.00           C  
HETATM   31  C30 UNL     1       9.203  -0.231  -0.281  1.00  0.00           C  
HETATM   32  C31 UNL     1      10.123  -0.481  -1.233  1.00  0.00           C  
HETATM   33  C32 UNL     1      11.542  -0.785  -0.947  1.00  0.00           C  
HETATM   34  C33 UNL     1      12.293  -1.143  -1.982  1.00  0.00           C  
HETATM   35  C34 UNL     1      11.646  -1.199  -3.339  1.00  0.00           C  
HETATM   36  C35 UNL     1      13.688  -1.588  -1.814  1.00  0.00           C  
HETATM   37  C36 UNL     1      14.326  -0.540  -0.891  1.00  0.00           C  
HETATM   38  O2  UNL     1      14.416   0.658  -1.545  1.00  0.00           O  
HETATM   39  C37 UNL     1      13.615  -0.542   0.409  1.00  0.00           C  
HETATM   40  C38 UNL     1      12.103  -0.542   0.388  1.00  0.00           C  
HETATM   41  C39 UNL     1      11.580  -1.501   1.441  1.00  0.00           C  
HETATM   42  C40 UNL     1      11.676   0.892   0.841  1.00  0.00           C  
HETATM   43  H1  UNL     1      -9.949   0.124   3.441  1.00  0.00           H  
HETATM   44  H2  UNL     1     -11.344   0.318   4.507  1.00  0.00           H  
HETATM   45  H3  UNL     1     -10.863   1.667   3.427  1.00  0.00           H  
HETATM   46  H4  UNL     1     -13.555   0.829   3.370  1.00  0.00           H  
HETATM   47  H5  UNL     1     -14.998  -0.646   2.071  1.00  0.00           H  
HETATM   48  H6  UNL     1     -15.526   0.888   0.623  1.00  0.00           H  
HETATM   49  H7  UNL     1     -14.212  -1.289  -0.346  1.00  0.00           H  
HETATM   50  H8  UNL     1     -13.438  -2.144   1.121  1.00  0.00           H  
HETATM   51  H9  UNL     1     -12.374  -1.740  -1.807  1.00  0.00           H  
HETATM   52  H10 UNL     1     -10.700  -1.495  -1.289  1.00  0.00           H  
HETATM   53  H11 UNL     1     -11.724  -2.781  -0.497  1.00  0.00           H  
HETATM   54  H12 UNL     1     -12.305   1.451   0.097  1.00  0.00           H  
HETATM   55  H13 UNL     1     -13.255   0.665  -1.193  1.00  0.00           H  
HETATM   56  H14 UNL     1     -11.462   0.698  -1.303  1.00  0.00           H  
HETATM   57  H15 UNL     1     -10.981  -1.717   1.527  1.00  0.00           H  
HETATM   58  H16 UNL     1     -10.356   1.092   0.325  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.641  -1.218   1.223  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.352   2.649  -0.385  1.00  0.00           H  
HETATM   61  H19 UNL     1      -8.867   2.421   0.479  1.00  0.00           H  
HETATM   62  H20 UNL     1      -8.861   1.877  -1.178  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.337  -0.706   0.741  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.575   2.020  -0.769  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.150  -0.375   0.415  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.114   3.312  -0.629  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.005   2.421  -1.887  1.00  0.00           H  
HETATM   68  H26 UNL     1      -2.265   2.524  -2.088  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.841  -0.321   0.278  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.506   2.047  -1.331  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.474  -0.301   0.243  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.146   1.802  -1.425  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.075  -0.296   1.511  1.00  0.00           H  
HETATM   74  H32 UNL     1       2.060  -1.562   0.197  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.525  -1.247   1.128  1.00  0.00           H  
HETATM   76  H34 UNL     1       4.442   1.343  -1.581  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.224  -0.592   0.529  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.718   1.064  -1.718  1.00  0.00           H  
HETATM   79  H37 UNL     1       6.941  -0.138   1.461  1.00  0.00           H  
HETATM   80  H38 UNL     1       6.851  -1.671   0.341  1.00  0.00           H  
HETATM   81  H39 UNL     1       8.317  -1.193   1.176  1.00  0.00           H  
HETATM   82  H40 UNL     1       9.620  -0.295   0.751  1.00  0.00           H  
HETATM   83  H41 UNL     1       9.757  -0.446  -2.251  1.00  0.00           H  
HETATM   84  H42 UNL     1      11.283  -0.233  -3.694  1.00  0.00           H  
HETATM   85  H43 UNL     1      12.373  -1.674  -4.046  1.00  0.00           H  
HETATM   86  H44 UNL     1      10.793  -1.897  -3.225  1.00  0.00           H  
HETATM   87  H45 UNL     1      13.666  -2.577  -1.256  1.00  0.00           H  
HETATM   88  H46 UNL     1      14.274  -1.665  -2.718  1.00  0.00           H  
HETATM   89  H47 UNL     1      15.381  -0.900  -0.683  1.00  0.00           H  
HETATM   90  H48 UNL     1      14.645   0.537  -2.514  1.00  0.00           H  
HETATM   91  H49 UNL     1      13.942   0.412   0.950  1.00  0.00           H  
HETATM   92  H50 UNL     1      13.945  -1.348   1.123  1.00  0.00           H  
HETATM   93  H51 UNL     1      12.479  -2.081   1.786  1.00  0.00           H  
HETATM   94  H52 UNL     1      10.870  -2.220   1.039  1.00  0.00           H  
HETATM   95  H53 UNL     1      11.165  -1.006   2.327  1.00  0.00           H  
HETATM   96  H54 UNL     1      11.238   0.792   1.843  1.00  0.00           H  
HETATM   97  H55 UNL     1      11.021   1.362   0.112  1.00  0.00           H  
HETATM   98  H56 UNL     1      12.641   1.458   0.964  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   10
CONECT    3    4   46
CONECT    4    5    6   47
CONECT    5   48
CONECT    6    7   49   50
CONECT    7    8    9   10
CONECT    8   51   52   53
CONECT    9   54   55   56
CONECT   10   11   57
CONECT   11   12   12   58
CONECT   12   13   59
CONECT   13   14   15   15
CONECT   14   60   61   62
CONECT   15   16   63
CONECT   16   17   17   64
CONECT   17   18   65
CONECT   18   19   20   20
CONECT   19   66   67   68
CONECT   20   21   69
CONECT   21   22   22   70
CONECT   22   23   71
CONECT   23   24   24   72
CONECT   24   25   26
CONECT   25   73   74   75
CONECT   26   27   27   76
CONECT   27   28   77
CONECT   28   29   29   78
CONECT   29   30   31
CONECT   30   79   80   81
CONECT   31   32   32   82
CONECT   32   33   83
CONECT   33   34   34   40
CONECT   34   35   36
CONECT   35   84   85   86
CONECT   36   37   87   88
CONECT   37   38   39   89
CONECT   38   90
CONECT   39   40   91   92
CONECT   40   41   42
CONECT   41   93   94   95
CONECT   42   96   97   98
END

HMDB0003415
     RDKit          3D
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol
 98 99  0  0  0  0  0  0  0  0999 V2000
  -10.9683    0.5840    3.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8581    0.0601    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1474    0.2749    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1474   -0.1799    1.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5560    0.9283    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5740   -1.2083    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2209   -0.7318    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7179   -1.7685   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3097    0.6035   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2201   -0.6698    1.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0907    0.1309    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -0.2596    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037    0.6036    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1927    1.9415   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325    0.2745    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.1075   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    0.5487   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.1725   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    2.4405   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.6300   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    1.1565   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.6092   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.9812   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.3382   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.7682    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.6432   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.0886   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    0.3389   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    0.0704   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -0.9368    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.2309   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -0.4810   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.7846   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2927   -1.1429   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6462   -1.1990   -3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883   -1.5877   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262   -0.5404   -0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4165    0.6579   -1.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148   -0.5418    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1030   -0.5425    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5804   -1.5007    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    0.8922    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9488    0.1242    3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3443    0.3184    4.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8631    1.6672    3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5553    0.8287    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9982   -0.6465    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5259    0.8877    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2119   -1.2894   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4385   -2.1435    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3740   -1.7397   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003   -1.4955   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7243   -2.7806   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3047    1.4509    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2547    0.6646   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4622    0.6978   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9806   -1.7175    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557    1.0921    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6406   -1.2177    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3522    2.6487   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674    2.4212    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8605    1.8766   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -0.7062    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    2.0200   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.3749    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    3.3117   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    2.4207   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    2.5238   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3211    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    2.0465   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.3007    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.8019   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.2955    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.5616    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -1.2468    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3428   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.5917    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.0643   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -0.1376    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508   -1.6712    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -1.1933    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201   -0.2952    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565   -0.4455   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830   -0.2328   -3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3726   -1.6738   -4.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932   -1.8971   -3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656   -2.5773   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2742   -1.6651   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   -0.9000   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453    0.5373   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9420    0.4116    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450   -1.3478    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4795   -2.0814    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -2.2204    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1655   -1.0061    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2378    0.7916    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.3622    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409    1.4583    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 10  2  1  0
 40 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  1
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  1
 11 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Epilutein	HMDB
(3R,3's,6'r)-Lutein	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.886

Monoisotopic Molecular Weight

568.428031043

IUPAC Name

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

Traditional Name

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

CAS Registry Number

52842-48-5

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

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

InChI Key

KBPHJBAIARWVSC-IRHPOQNPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070030 )

Ontology

Not Available

Blood (HMDB: HMDB0014284)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0014284)

Nerve cell (HMDB: HMDB0014284)

Adrenal gland (HMDB: HMDB0014284)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014284)
Membrane (HMDB: HMDB0014284)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0014284)

Source

Exogenous

Food

Food (HMDB: HMDB0014284)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fruit

Fruits (HMDB: HMDB0014284)

Vegetable

Vegetables (HMDB: HMDB0014284)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0014284)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0014284)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0014284)

Cellular process

Cell signaling (HMDB: HMDB0014284)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0014284)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0014284)

Nutrient

Nutrient (HMDB: HMDB0014284)

Industrial application

Emulsifier (HMDB: HMDB0014284)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0014284)

Physical Properties

State

Solid

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
Water Solubility	0.00073 g/L	ALOGPS
logP	8.29	ALOGPS
logP	8.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	73.36 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]+	259.705	30932474
DeepCCS	[M-H]-	257.812	30932474
DeepCCS	[M-2H]-	291.846	30932474
DeepCCS	[M+Na]+	265.824	30932474
AllCCS	[M+H]+	259.3	32859911
AllCCS	[M+H-H2O]+	257.6	32859911
AllCCS	[M+NH4]+	260.9	32859911
AllCCS	[M+Na]+	261.3	32859911
AllCCS	[M-H]-	231.0	32859911
AllCCS	[M+Na-2H]-	234.6	32859911
AllCCS	[M+HCOO]-	238.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol	C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	6137.6	Standard polar	33892256
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol	C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	4714.4	Standard non polar	33892256
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol	C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	4370.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol,1TMS,isomer #1	CC1=C[C@@H](O[Si](C)(C)C)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	4765.9	Semi standard non polar	33892256
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol,1TMS,isomer #2	CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C)CC1(C)C	4758.6	Semi standard non polar	33892256
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol,2TMS,isomer #1	CC1=C[C@@H](O[Si](C)(C)C)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C)CC1(C)C	4721.6	Semi standard non polar	33892256
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol,1TBDMS,isomer #1	CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	4963.0	Semi standard non polar	33892256
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol,1TBDMS,isomer #2	CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C	4955.0	Semi standard non polar	33892256
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol,2TBDMS,isomer #1	CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C	5160.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-1000190000-79574985e26da720cbd6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-3100039000-baee6b30a2822c061477	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS ("(3R,3'S,6'R)-b,e-Carotene-3,3'-diol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 10V, Negative-QTOF	splash10-014i-0000090000-cbb0d37d0ab268305e5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 20V, Negative-QTOF	splash10-014i-0000090000-d81cdc000e19ba6b5a35	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 40V, Negative-QTOF	splash10-0uxr-0343390000-ff8fd45055c84409ffdb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 10V, Negative-QTOF	splash10-014i-0202090000-e7ff503087b047287234	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 20V, Negative-QTOF	splash10-014i-0405490000-4908259aa27c690d5b58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 40V, Negative-QTOF	splash10-0201-0519300000-3ec7b022b5aedb2ab3d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 10V, Positive-QTOF	splash10-0gb9-0201190000-12a2e7baec2965c164cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 20V, Positive-QTOF	splash10-0002-0829330000-021e7fc06b639da39e2c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 40V, Positive-QTOF	splash10-000b-3339330000-4e6e49a5efd708c6c971	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 10V, Positive-QTOF	splash10-014r-0121930000-b93c4284d63c87f0039c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 20V, Positive-QTOF	splash10-0uel-0113920000-f619218ed5b32e075e70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,3'S,6'R)-b,e-Carotene-3,3'-diol 40V, Positive-QTOF	splash10-0wmi-0059500000-ba48ee62bc6ea7e22dbf	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Breast Milk

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	Adult (>18 years old)	Female	Normal	9164160	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	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

FDB112373

KNApSAcK ID

C00022872

Chemspider ID

8385504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10210008

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

Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. [PubMed:1416048 ]
Fraser PD, Bramley PM: The biosynthesis and nutritional uses of carotenoids. Prog Lipid Res. 2004 May;43(3):228-65. [PubMed:15003396 ]

Showing metabocard for (3R,3'S,6'R)-b,e-Carotene-3,3'-diol (HMDB0003415)

MOL for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

3D MOL for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

3D SDF for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

3D-SDF for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

PDB for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

3D PDB for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

SMILES for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

INCHI for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

Structure for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

3D Structure for HMDB0003415 ((3R,3'S,6'R)-b,e-Carotene-3,3'-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra